From 37ea6752db85e1611a7d8334efb7cc3f76a17041 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Mon, 16 Mar 2026 14:08:10 +0100
Subject: [PATCH 01/67] add get_petsc.sh script adapted from the script in
 PROTEUS (needs testing)

---
 tools/get_petsc.sh | 334 +++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 334 insertions(+)
 create mode 100644 tools/get_petsc.sh

diff --git a/tools/get_petsc.sh b/tools/get_petsc.sh
new file mode 100644
index 00000000..6a609cbe
--- /dev/null
+++ b/tools/get_petsc.sh
@@ -0,0 +1,334 @@
+#!/usr/bin/env bash
+# =============================================================================
+# get_petsc.sh — Download, configure, and compile PETSc for SPIDER
+# =============================================================================
+#
+# Downloads PETSc 3.19.0 from OSF and builds it with sundials2 support.
+# SPIDER is a pure C code, so C++ and Fortran compilers are disabled.
+#
+# This script lives inside the SPIDER repository: 
+#
+#   SPIDER/
+#   ├── tools/
+#   │   └── get_petsc.sh
+#   ├── Makefile
+#   └── ...
+#
+# By default, PETSc is installed into:
+#
+#   <SPIDER repo>/petsc/
+#
+# An optional first argument may be supplied to choose a different base path:
+#
+#   ./tools/get_petsc.sh           # install into ./petsc/
+#   ./tools/get_petsc.sh /path     # install into /path/petsc/
+#
+# Supported platforms:
+#   - macOS 10.15 (Catalina) and later, Intel and Apple Silicon
+#   - Linux (Ubuntu, Debian, Fedora/RHEL, HPC clusters)
+#
+# Prerequisites:
+#   macOS:  brew install gcc open-mpi
+#           xcode-select --install
+#   Ubuntu: sudo apt install build-essential libopenmpi-dev unzip curl
+#   Fedora: sudo dnf install gcc openmpi openmpi-devel lapack lapack-devel \
+#               lapack-static f2c f2c-libs unzip curl
+#
+# Environment after completion:
+#   PETSC_DIR  = <install path>/petsc
+#   PETSC_ARCH = arch-{linux,darwin}-c-opt
+#
+# =============================================================================
+
+set -euo pipefail
+
+# -----------------------------------------------------------------------------
+# Portable realpath: macOS <13 (Catalina through Monterey) does not ship
+# GNU coreutils realpath. Fall back to python3, which is commonly available.
+# -----------------------------------------------------------------------------
+portable_realpath() {
+    if command -v realpath >/dev/null 2>&1; then
+        realpath "$1"
+    else
+        python3 -c "import os,sys; print(os.path.realpath(sys.argv[1]))" "$1"
+    fi
+}
+
+# -----------------------------------------------------------------------------
+# Error handling: report which step failed on any non-zero exit
+# -----------------------------------------------------------------------------
+current_step="initialising"
+on_error() {
+    local rc=$?  # must be first line — captures the failing command's exit code
+    echo ""
+    echo "========================================"
+    echo " ERROR: PETSc installation failed"
+    echo ""
+    echo " Step that failed: $current_step"
+    echo " Command:          $BASH_COMMAND"
+    echo " Exit code:        $rc"
+    echo ""
+    echo " Troubleshooting:"
+    case "$current_step" in
+        *"Download"*)
+            echo "   - Check your internet connection"
+            echo "   - Verify the OSF URL is accessible: $url"
+            echo "   - Try downloading manually: curl -LsS $url > petsc.zip"
+            ;;
+        *"Decompress"*)
+            echo "   - The downloaded archive may be corrupted"
+            echo "   - Delete petsc/ and re-run this script"
+            ;;
+        *"Configure"*)
+            echo "   - Check PETSc configure output above for details"
+            echo "   - On macOS: ensure Xcode CLI tools are installed (xcode-select --install)"
+            echo "   - Verify MPI is installed (mpicc --version)"
+            ;;
+        *"Build"*)
+            echo "   - Check PETSc build output above for compiler errors"
+            echo "   - Ensure your C compiler is working (mpicc --version)"
+            echo "   - On macOS: verify SDKROOT is set (xcrun --show-sdk-path)"
+            ;;
+        *"Test"*)
+            echo "   - PETSc built but tests failed"
+            echo "   - Check the test output above for details"
+            echo "   - On macOS: check /etc/hosts for localhost entry"
+            ;;
+        *)
+            echo "   - Review the output above for the failing command"
+            ;;
+    esac
+    echo "========================================"
+}
+trap on_error ERR
+
+# -----------------------------------------------------------------------------
+# 1. Detect platform and set PETSC_ARCH
+# -----------------------------------------------------------------------------
+current_step="Detecting platform"
+
+if [[ "$OSTYPE" == "linux"* ]]; then
+    export PETSC_ARCH=arch-linux-c-opt
+elif [[ "$OSTYPE" == "darwin"* ]]; then
+    export PETSC_ARCH=arch-darwin-c-opt
+else
+    echo "ERROR: Unsupported OS type '$OSTYPE'. Only Linux and macOS are supported."
+    exit 1
+fi
+
+# -----------------------------------------------------------------------------
+# 2. Determine SPIDER repo root and set up working directory
+# -----------------------------------------------------------------------------
+current_step="Setting up working directory"
+
+# Derive the repo root from this script's location (tools/get_petsc.sh).
+# This avoids dependence on the caller's current working directory.
+script_dir="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
+repo_root="$(dirname "$script_dir")"
+
+# Default: install PETSc into <repo_root>/petsc/.
+# Optional argument: install into <arg>/petsc/.
+if [[ $# -ge 1 ]]; then
+    mkdir -p "$1"
+    install_base="$(portable_realpath "$1")"
+else
+    install_base="$repo_root"
+fi
+
+workpath="$install_base/petsc"
+
+export PETSC_DIR="$workpath"
+echo "PETSC_DIR  = $PETSC_DIR"
+echo "PETSC_ARCH = $PETSC_ARCH"
+
+# Clean previous installation
+rm -rf "$workpath"
+mkdir -p "$workpath"
+
+# -----------------------------------------------------------------------------
+# 3. Download PETSc 3.19.0 from OSF
+# -----------------------------------------------------------------------------
+current_step="Downloading PETSc archive from OSF"
+
+zipfile="$workpath/petsc.zip"
+url="https://osf.io/download/p5vxq/"
+echo "Downloading PETSc archive from OSF..."
+echo "    $url -> $zipfile"
+curl -LsS "$url" > "$zipfile"
+
+current_step="Decompressing PETSc archive"
+echo "Decompressing..."
+unzip -qq "$zipfile" -d "$workpath"
+rm -f "$zipfile"
+
+# -----------------------------------------------------------------------------
+# 4. Determine platform-specific configure flags
+# -----------------------------------------------------------------------------
+current_step="Determining platform-specific flags"
+
+# These variables collect optional flags that vary by platform.
+# Defaults assume a generic Linux system without system MPI or BLAS/LAPACK.
+mpi_flag="--download-mpich"
+blas_flag="--download-f2cblaslapack"
+ldflags=""
+cflags=""
+
+# ---- Linux special cases ----------------------------------------------------
+if [[ "$OSTYPE" == "linux"* ]]; then
+
+    host="$(hostname -f 2>/dev/null || hostname)"
+
+    # Snellius HPC cluster: use the cluster's MPI (loaded via module)
+    if [[ "$host" == *"snellius"* ]]; then
+        echo "    Detected Snellius cluster — using system MPI"
+        mpi_flag=""
+
+    # Habrok cluster: keep default behavior and download both MPI and BLAS/LAPACK.
+    elif [[ "$host" == *"hpc.rug.nl" ]]; then
+        echo "    Detected Habrok cluster — downloading BLAS and MPI"
+
+    # Fedora / RHEL / Rocky: system packages often provide MPI and BLAS/LAPACK.
+    # Only skip MPI download if mpicc is actually available on PATH.
+    elif [[ -f "/etc/fedora-release" || -f "/etc/redhat-release" ]]; then
+        echo "    Detected Fedora/RHEL"
+        if command -v mpicc >/dev/null 2>&1; then
+            echo "    Found system MPI ($(which mpicc)) — skipping mpich download"
+            mpi_flag=""
+        else
+            echo "    mpicc not in PATH — will download MPICH"
+        fi
+        blas_flag=""
+
+        # RHEL/Rocky toolchains may enable warnings that break sundials2 or
+        # PETSc configure tests. Suppress the problematic ones.
+        cflags="-fPIC -Wno-error=format-security -Wno-lto-type-mismatch -Wno-stringop-overflow"
+
+    # Generic Linux: if mpicc is available, prefer system MPI over download.
+    elif command -v mpicc >/dev/null 2>&1; then
+        echo "    Found system MPI ($(which mpicc)) — skipping mpich download"
+        mpi_flag=""
+    fi
+fi
+
+# ---- macOS ------------------------------------------------------------------
+if [[ "$OSTYPE" == "darwin"* ]]; then
+
+    # Verify Xcode Command Line Tools are installed (provides system headers)
+    if ! command -v xcrun >/dev/null 2>&1; then
+        echo "ERROR: xcrun not found. Install Xcode Command Line Tools:"
+        echo "    xcode-select --install"
+        exit 1
+    fi
+
+    # Set SDKROOT so the compiler can find macOS system headers.
+    # Required on Catalina+ where headers are no longer in /usr/include.
+    export SDKROOT
+    SDKROOT="$(xcrun --show-sdk-path)"
+    echo "    SDKROOT = $SDKROOT"
+
+    # Use Homebrew's MPI if available (both Intel and Apple Silicon paths)
+    if command -v mpicc >/dev/null 2>&1; then
+        echo "    Found system MPI ($(which mpicc)) — skipping mpich download"
+        mpi_flag=""
+    else
+        echo "WARNING: mpicc not found. Install MPI via Homebrew:"
+        echo "    brew install open-mpi"
+        echo "Falling back to --download-mpich"
+    fi
+
+    # macOS provides Accelerate framework with BLAS/LAPACK; no download needed
+    blas_flag=""
+
+    # Suppress deprecated linker warnings that can break PETSc configure checks.
+    # macOS 13+ / Xcode 15+ deprecated -bind_at_load and -multiply_defined;
+    # macOS 26+ / clang 17+ treats these warnings as errors in PETSc's
+    # configure runtime tests (checkStdC). The -Wl,-w flag suppresses all
+    # linker warnings, allowing configure to complete.
+    # Homebrew prefix differs by architecture:
+    #   Apple Silicon (arm64): /opt/homebrew
+    #   Intel (x86_64):        /usr/local
+    if [[ "$(uname -m)" == "arm64" ]]; then
+        default_brew_prefix="/opt/homebrew"
+    else
+        default_brew_prefix="/usr/local"
+    fi
+    brew_prefix="$(brew --prefix 2>/dev/null || echo "$default_brew_prefix")"
+    ldflags="-L${brew_prefix}/lib -Wl,-w"
+fi
+
+# Final check: if we skipped mpich download, mpicc/mpirun must be available
+if [[ -z "$mpi_flag" ]] && ! command -v mpirun >/dev/null 2>&1; then
+    echo "ERROR: MPI not found and --download-mpich was disabled."
+    echo "Install MPI first (e.g. 'brew install open-mpi' or 'apt install libopenmpi-dev')."
+    exit 1
+fi
+
+# -----------------------------------------------------------------------------
+# 5. Configure PETSc
+# -----------------------------------------------------------------------------
+# Key flags:
+#   --with-fc=0   : disable Fortran (SPIDER does not use Fortran)
+#   --with-cxx=0  : disable C++ (SPIDER is pure C)
+#   --download-sundials2 : required by SPIDER for ODE integration
+#   --COPTFLAGS   : optimization flags for the C compiler
+current_step="Configuring PETSc (./configure)"
+
+echo ""
+echo "Configuring PETSc..."
+echo "    MPI:     ${mpi_flag:-system}"
+echo "    BLAS:    ${blas_flag:-system}"
+echo "    CFLAGS:  ${cflags:-<none>}"
+echo "    LDFLAGS: ${ldflags:-<none>}"
+
+olddir="$(pwd)"
+cd "$workpath"
+
+./configure \
+    --with-debugging=0 \
+    --with-fc=0 \
+    --with-cxx=0 \
+    --download-sundials2 \
+    --COPTFLAGS="-g -O3" \
+    $mpi_flag \
+    $blas_flag \
+    ${cflags:+"CFLAGS=$cflags"} \
+    ${ldflags:+"LDFLAGS=$ldflags"}
+
+# -----------------------------------------------------------------------------
+# 6. Build PETSc
+# -----------------------------------------------------------------------------
+current_step="Building PETSc (make all)"
+
+# Number of processes to use for `make all`; fixed at a reasonable number.
+ncpu=4
+
+echo ""
+echo "Building PETSc with $ncpu CPUs..."
+make PETSC_DIR="$PETSC_DIR" PETSC_ARCH="$PETSC_ARCH" -j "$ncpu" all
+
+# -----------------------------------------------------------------------------
+# 7. Run PETSc self-tests
+# -----------------------------------------------------------------------------
+current_step="Testing PETSc (make check)"
+
+echo ""
+echo "Testing PETSc..."
+make PETSC_DIR="$PETSC_DIR" PETSC_ARCH="$PETSC_ARCH" check
+
+# -----------------------------------------------------------------------------
+# 8. Done
+# -----------------------------------------------------------------------------
+cd "$olddir"
+
+echo ""
+echo "========================================"
+echo " PETSc installation complete."
+echo ""
+echo " PETSC_DIR  = $PETSC_DIR"
+echo " PETSC_ARCH = $PETSC_ARCH"
+echo ""
+echo " Add these to your shell config if you"
+echo " need to rebuild SPIDER manually:"
+echo "   export PETSC_DIR=$PETSC_DIR"
+echo "   export PETSC_ARCH=$PETSC_ARCH"
+echo "========================================"
\ No newline at end of file

From e7314da13f12305d2286333f6404f55babb2612d Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Mon, 16 Mar 2026 14:09:47 +0100
Subject: [PATCH 02/67] Make petsc install script executable

---
 tools/get_petsc.sh | 0
 1 file changed, 0 insertions(+), 0 deletions(-)
 mode change 100644 => 100755 tools/get_petsc.sh

diff --git a/tools/get_petsc.sh b/tools/get_petsc.sh
old mode 100644
new mode 100755

From 107c8b772f5fda402bf4f8685e89341bc9b46653 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Mon, 16 Mar 2026 14:47:57 +0100
Subject: [PATCH 03/67] add proteus framework submodule page

---
 docs/proteus_framework.md | 20 ++++++++++++++++++++
 1 file changed, 20 insertions(+)
 create mode 100644 docs/proteus_framework.md

diff --git a/docs/proteus_framework.md b/docs/proteus_framework.md
new file mode 100644
index 00000000..90c5b992
--- /dev/null
+++ b/docs/proteus_framework.md
@@ -0,0 +1,20 @@
+<h1 align="center">
+    <a href="https://proteus-framework.org">
+    <div>
+        <img src="https://raw.githubusercontent.com/FormingWorlds/PROTEUS/main/docs/assets/PROTEUS_white.png#gh-light-mode-only" style="vertical-align: middle;" width="60%"/>
+        <img src="https://raw.githubusercontent.com/FormingWorlds/PROTEUS/main/docs/assets/PROTEUS_black_nobkg.png#gh-dark-mode-only" style="vertical-align: middle;" width="60%"/>
+    </div>
+    </a>
+</h1>
+
+SPIDER is the interior evolution module of <b>PROTEUS</b> (/ˈproʊtiəs, PROH-tee-əs), a modular Python framework that simulates the coupled evolution of the atmospheres and interiors of rocky planets and exoplanets. A schematic of PROTEUS components and corresponding modules can be found below.
+<br>
+<br>
+You can find the <b>documentation of each PROTEUS module</b> in the sidebar.
+<br>
+<br>
+
+<p align="center">
+      <img src="assets/schematic_round.png" style="max-width: 90%; height: auto;"></br>
+      <b>Schematic of PROTEUS components and corresponding modules.</b> </br>
+</p>
\ No newline at end of file

From b604ede4cd9b76e1aa72d7b3fe5a64307ae17782 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Mon, 16 Mar 2026 14:48:29 +0100
Subject: [PATCH 04/67] add zensical stylesheet to extra.css and move footnote
 css to footnotes.css

---
 docs/stylesheets/extra.css     | 262 +++++++++++++++++++++++++++++----
 docs/stylesheets/footnotes.css |  29 ++++
 2 files changed, 265 insertions(+), 26 deletions(-)
 create mode 100644 docs/stylesheets/footnotes.css

diff --git a/docs/stylesheets/extra.css b/docs/stylesheets/extra.css
index 29aed185..83c5b8f0 100644
--- a/docs/stylesheets/extra.css
+++ b/docs/stylesheets/extra.css
@@ -1,40 +1,250 @@
-/* Preserve line breaks when docstrings render as plain paragraphs */
-.doc-contents p {
-  white-space: pre-wrap;
+/* =========================================================
+   PROTEUS theme variables
+   ========================================================= */
+
+/* Be careful when changing these, as they affect multiple elements across the site. */
+
+[data-md-color-scheme="default"],
+[data-md-color-scheme="slate"] {
+  --md-primary-fg-color: #1c2b4b;
+  --md-primary-fg-color--light: #2a3d69;
+  --md-primary-fg-color--dark: #14203a;
+
+  --proteus-highlight-color: #ff6e40;
+  --proteus-highlight-bg-soft: rgba(255, 109, 64, 0.093);
+
+  --md-accent-fg-color: var(--proteus-highlight-color);
+
+  --md-typeset-a-color: #3b6193;
+}
+
+/* Softer slate background + more muted link color */
+[data-md-color-scheme="slate"] {
+  --md-default-bg-color: #0f172ad2;
+  --md-default-bg-color--light: #1e293b;
+  --md-default-bg-color--lighter: #334155;
+  --md-default-bg-color--lightest: #475569;
+
+  --md-typeset-a-color: #8fa8c9;
+}
+
+/* =========================================================
+   Header + tabs
+   ========================================================= */
+
+[data-md-color-scheme="default"] .md-header,
+[data-md-color-scheme="default"] .md-tabs,
+[data-md-color-scheme="slate"] .md-header,
+[data-md-color-scheme="slate"] .md-tabs {
+  background-color: var(--md-primary-fg-color);
+}
+
+[data-md-color-scheme="default"] .md-header *,
+[data-md-color-scheme="default"] .md-tabs *,
+[data-md-color-scheme="slate"] .md-header *,
+[data-md-color-scheme="slate"] .md-tabs * {
+  color: #fff !important;
+  fill: #fff !important;
+}
+
+/* =========================================================
+   Expanded search
+   ========================================================= */
+
+[data-md-color-scheme="default"] .md-search__form,
+[data-md-color-scheme="slate"] .md-search__form {
+  background-color: rgba(255, 255, 255, 0.12) !important;
+  border-radius: 0.2rem !important;
+  box-shadow: none !important;
+}
+
+[data-md-color-scheme="default"] .md-search__form:hover,
+[data-md-color-scheme="default"] .md-search__form:focus-within,
+[data-md-color-scheme="slate"] .md-search__form:hover,
+[data-md-color-scheme="slate"] .md-search__form:focus-within {
+  background-color: rgba(255, 255, 255, 0.16) !important;
+}
+
+[data-md-color-scheme="default"] .md-search__input,
+[data-md-color-scheme="slate"] .md-search__input {
+  color: #fff !important;
+  -webkit-text-fill-color: #fff !important;
+  caret-color: #fff !important;
+  background: transparent !important;
+  -webkit-appearance: none;
+  appearance: none;
+}
+
+[data-md-color-scheme="default"] .md-search__input::placeholder,
+[data-md-color-scheme="slate"] .md-search__input::placeholder {
+  color: rgba(255, 255, 255, 0.75) !important;
+  -webkit-text-fill-color: rgba(255, 255, 255, 0.75) !important;
+  opacity: 1 !important;
+}
+
+/* Hide browser-native search decorations */
+.md-search__input::-webkit-search-decoration,
+.md-search__input::-webkit-search-cancel-button,
+.md-search__input::-webkit-search-results-button,
+.md-search__input::-webkit-search-results-decoration {
+  -webkit-appearance: none;
+  appearance: none;
+  display: none;
+}
+
+/* Expanded search icons */
+[data-md-color-scheme="default"] .md-search__icon,
+[data-md-color-scheme="default"] .md-search__icon svg,
+[data-md-color-scheme="default"] .md-search__icon svg *,
+[data-md-color-scheme="default"] .md-search__label,
+[data-md-color-scheme="default"] .md-search__label svg,
+[data-md-color-scheme="default"] .md-search__label svg *,
+[data-md-color-scheme="slate"] .md-search__icon,
+[data-md-color-scheme="slate"] .md-search__icon svg,
+[data-md-color-scheme="slate"] .md-search__icon svg *,
+[data-md-color-scheme="slate"] .md-search__label,
+[data-md-color-scheme="slate"] .md-search__label svg,
+[data-md-color-scheme="slate"] .md-search__label svg * {
+  color: #fff !important;
+  fill: #fff !important;
+  stroke: #fff !important;
+  opacity: 1 !important;
+}
+
+/* =========================================================
+   Collapsed search trigger in header
+   ========================================================= */
+
+[data-md-color-scheme="default"] .md-search__button,
+[data-md-color-scheme="slate"] .md-search__button {
+  color: #fff !important;
+  background-color: rgba(255, 255, 255, 0.12) !important;
+  border-radius: 0.6rem !important;
 }
 
-/* Wrap long identifiers instead of overflowing */
-.doc-contents,
-.doc-contents * {
-  overflow-wrap: anywhere;
+[data-md-color-scheme="default"] .md-search__button:hover,
+[data-md-color-scheme="default"] .md-search__button:focus,
+[data-md-color-scheme="slate"] .md-search__button:hover,
+[data-md-color-scheme="slate"] .md-search__button:focus {
+  background-color: rgba(255, 255, 255, 0.16) !important;
 }
 
-/* ---- Footnote/citation markers: render as inline [1] instead of superscript ---- */
-.md-typeset sup[id^="fnref"] {
-  vertical-align: baseline !important;
-  font-size: 1em !important;
-  line-height: inherit !important;
+/* Collapsed magnifier */
+[data-md-color-scheme="default"] .md-search__button::before,
+[data-md-color-scheme="slate"] .md-search__button::before {
+  color: #fff !important;
+  -webkit-text-fill-color: #fff !important;
+  filter: brightness(0) invert(1) !important;
+  opacity: 1 !important;
 }
 
-.md-typeset sup[id^="fnref"] > a.footnote-ref {
-  text-decoration: none;
+/* If an inner SVG is used in some states */
+[data-md-color-scheme="default"] .md-search__button svg,
+[data-md-color-scheme="default"] .md-search__button svg *,
+[data-md-color-scheme="slate"] .md-search__button svg,
+[data-md-color-scheme="slate"] .md-search__button svg * {
+  fill: #fff !important;
+  stroke: #fff !important;
+  color: #fff !important;
 }
 
-.md-typeset sup[id^="fnref"] > a.footnote-ref::before { content: "["; }
-.md-typeset sup[id^="fnref"] > a.footnote-ref::after  { content: "]"; }
+/* Shortcut badge */
+[data-md-color-scheme="default"] .md-search__button kbd,
+[data-md-color-scheme="default"] .md-search__button .md-search__kbd,
+[data-md-color-scheme="slate"] .md-search__button kbd,
+[data-md-color-scheme="slate"] .md-search__button .md-search__kbd {
+  color: rgba(255, 255, 255, 0.9) !important;
+  background-color: rgba(255, 255, 255, 0.18) !important;
+  border: none !important;
+  box-shadow: none !important;
+}
+
+/* Badge drawn as pseudo-element in some versions */
+[data-md-color-scheme="default"] .md-search__button::after,
+[data-md-color-scheme="slate"] .md-search__button::after {
+  background-color: rgba(255, 255, 255, 0.12) !important;
+  border: none !important;
+  box-shadow: none !important;
+  color: rgba(255, 255, 255, 0.9) !important;
+}
+
+/* =========================================================
+   Top tabs
+   ========================================================= */
+
+/* All tab labels white by default */
+[data-md-color-scheme="default"] .md-tabs__link,
+[data-md-color-scheme="slate"] .md-tabs__link {
+  color: #fff !important;
+  opacity: 0.9 !important;
+  transition: color 0.15s ease, opacity 0.15s ease !important;
+}
 
-/* fallback (some versions/themes) */
-.md-typeset a.footnote-ref {
-  vertical-align: baseline !important;
-  font-size: 1em !important;
+/* Hover state */
+[data-md-color-scheme="default"] .md-tabs__link:hover,
+[data-md-color-scheme="slate"] .md-tabs__link:hover {
+  color: var(--proteus-highlight-color) !important;
+  opacity: 0.8 !important;
 }
 
-/* reduce space under the page title */
-.md-typeset h1 {
-  margin-bottom: 0.2rem;  /* try 0, 0.2rem, 0.5rem */
+/* Active tab text only, no underline */
+[data-md-color-scheme="default"] .md-tabs__item--active,
+[data-md-color-scheme="default"] .md-tabs__link--active,
+[data-md-color-scheme="default"] .md-tabs__item--active .md-tabs__link,
+[data-md-color-scheme="slate"] .md-tabs__item--active,
+[data-md-color-scheme="slate"] .md-tabs__link--active,
+[data-md-color-scheme="slate"] .md-tabs__item--active .md-tabs__link {
+  color: var(--proteus-highlight-color) !important;
+  box-shadow: none !important;
+  border-bottom: none !important;
+  text-decoration: none !important;
+}
+
+/* Remove any underline/pseudo-element indicator */
+[data-md-color-scheme="default"] .md-tabs__item--active::after,
+[data-md-color-scheme="default"] .md-tabs__link--active::after,
+[data-md-color-scheme="default"] .md-tabs__item--active .md-tabs__link::after,
+[data-md-color-scheme="slate"] .md-tabs__item--active::after,
+[data-md-color-scheme="slate"] .md-tabs__link--active::after,
+[data-md-color-scheme="slate"] .md-tabs__item--active .md-tabs__link::after {
+  content: none !important;
+  display: none !important;
+  background: none !important;
+}
+
+/* =========================================================
+   Sidebar navigation
+   ========================================================= */
+
+/* Style only active leaf page links */
+[data-md-color-scheme="default"] .md-nav__item .md-nav__link--active:not(.md-nav__link--passed),
+[data-md-color-scheme="slate"] .md-nav__item .md-nav__link--active:not(.md-nav__link--passed) {
+  background-color: var(--proteus-highlight-bg-soft) !important;
+  border-radius: 1rem !important;
+  color: var(--proteus-highlight-color) !important;
+  padding-left: 1rem;
+  padding-right: 1rem;
+}
+
+/* =========================================================
+   Footer
+   ========================================================= */
+
+/* Remove underline from footer copyright link */
+.md-footer-copyright a,
+.md-footer-meta a {
+  text-decoration: none !important;
+}
+
+/* =========================================================
+   Make header title look clickable and add hover effect
+   ========================================================= */
+
+.md-header__title[data-md-component="header-title"] {
+  cursor: pointer;
+  transition: opacity 0.15s ease !important;
 }
 
-/* optionally reduce any top margin on the first image */
-.md-typeset h1 + p img {
-  margin-top: 0;
+.md-header__title[data-md-component="header-title"]:hover {
+  opacity: 0.7 !important;
 }
diff --git a/docs/stylesheets/footnotes.css b/docs/stylesheets/footnotes.css
new file mode 100644
index 00000000..f3729cf1
--- /dev/null
+++ b/docs/stylesheets/footnotes.css
@@ -0,0 +1,29 @@
+/* ---- Footnote/citation markers: render as inline [1] instead of superscript ---- */
+.md-typeset sup[id^="fnref"] {
+  vertical-align: baseline !important;
+  font-size: 1em !important;
+  line-height: inherit !important;
+}
+
+.md-typeset sup[id^="fnref"] > a.footnote-ref {
+  text-decoration: none;
+}
+
+.md-typeset sup[id^="fnref"] > a.footnote-ref::before { content: "["; }
+.md-typeset sup[id^="fnref"] > a.footnote-ref::after  { content: "]"; }
+
+/* fallback (some versions/themes) */
+.md-typeset a.footnote-ref {
+  vertical-align: baseline !important;
+  font-size: 1em !important;
+}
+
+/* reduce space under the page title */
+.md-typeset h1 {
+  margin-bottom: 0.2rem;  /* try 0, 0.2rem, 0.5rem */
+}
+
+/* optionally reduce any top margin on the first image */
+.md-typeset h1 + p img {
+  margin-top: 0;
+}

From e925186d691fca3ef985d64e96d392172475ae7e Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Mon, 16 Mar 2026 15:23:03 +0100
Subject: [PATCH 05/67] add spider installation script (needs testing)

---
 tools/get_petsc.sh      |  72 +++++-----
 tools/install_spider.sh | 292 ++++++++++++++++++++++++++++++++++++++++
 2 files changed, 332 insertions(+), 32 deletions(-)
 mode change 100755 => 100644 tools/get_petsc.sh
 create mode 100644 tools/install_spider.sh

diff --git a/tools/get_petsc.sh b/tools/get_petsc.sh
old mode 100755
new mode 100644
index 6a609cbe..bc6f71c1
--- a/tools/get_petsc.sh
+++ b/tools/get_petsc.sh
@@ -3,10 +3,10 @@
 # get_petsc.sh — Download, configure, and compile PETSc for SPIDER
 # =============================================================================
 #
-# Downloads PETSc 3.19.0 from OSF and builds it with sundials2 support.
+# Downloads PETSc 3.24.5 and builds it with sundials2 support.
 # SPIDER is a pure C code, so C++ and Fortran compilers are disabled.
 #
-# This script lives inside the SPIDER repository: 
+# This script lives inside the SPIDER repository:
 #
 #   SPIDER/
 #   ├── tools/
@@ -14,14 +14,14 @@
 #   ├── Makefile
 #   └── ...
 #
-# By default, PETSc is installed into:
+# By default, PETSc is installed into a versioned source directory:
 #
-#   <SPIDER repo>/petsc/
+#   <SPIDER repo>/petsc-3.24.5/
 #
 # An optional first argument may be supplied to choose a different base path:
 #
-#   ./tools/get_petsc.sh           # install into ./petsc/
-#   ./tools/get_petsc.sh /path     # install into /path/petsc/
+#   bash tools/get_petsc.sh           # install into ./petsc-3.24.5/
+#   bash tools/get_petsc.sh /path     # install into /path/petsc-3.24.5/
 #
 # Supported platforms:
 #   - macOS 10.15 (Catalina) and later, Intel and Apple Silicon
@@ -30,17 +30,19 @@
 # Prerequisites:
 #   macOS:  brew install gcc open-mpi
 #           xcode-select --install
-#   Ubuntu: sudo apt install build-essential libopenmpi-dev unzip curl
+#   Ubuntu: sudo apt install build-essential libopenmpi-dev tar curl
 #   Fedora: sudo dnf install gcc openmpi openmpi-devel lapack lapack-devel \
-#               lapack-static f2c f2c-libs unzip curl
+#               lapack-static f2c f2c-libs tar curl
 #
 # Environment after completion:
-#   PETSC_DIR  = <install path>/petsc
+#   PETSC_DIR  = <install path>/petsc-3.24.5
 #   PETSC_ARCH = arch-{linux,darwin}-c-opt
 #
 # =============================================================================
 
-set -euo pipefail
+set -Eeuo pipefail
+
+petsc_version="3.24.5"
 
 # -----------------------------------------------------------------------------
 # Portable realpath: macOS <13 (Catalina through Monterey) does not ship
@@ -72,12 +74,12 @@ on_error() {
     case "$current_step" in
         *"Download"*)
             echo "   - Check your internet connection"
-            echo "   - Verify the OSF URL is accessible: $url"
-            echo "   - Try downloading manually: curl -LsS $url > petsc.zip"
+            echo "   - Verify the PETSc URL is accessible: $url"
+            echo "   - Try downloading manually: curl -LsS -o petsc.tar.gz $url"
             ;;
         *"Decompress"*)
             echo "   - The downloaded archive may be corrupted"
-            echo "   - Delete petsc/ and re-run this script"
+            echo "   - Delete any previous petsc-* source directory and re-run this script"
             ;;
         *"Configure"*)
             echo "   - Check PETSc configure output above for details"
@@ -126,8 +128,8 @@ current_step="Setting up working directory"
 script_dir="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
 repo_root="$(dirname "$script_dir")"
 
-# Default: install PETSc into <repo_root>/petsc/.
-# Optional argument: install into <arg>/petsc/.
+# Default: install PETSc into <repo_root>/petsc-<version>/.
+# Optional argument: install into <arg>/petsc-<version>/.
 if [[ $# -ge 1 ]]; then
     mkdir -p "$1"
     install_base="$(portable_realpath "$1")"
@@ -135,31 +137,37 @@ else
     install_base="$repo_root"
 fi
 
-workpath="$install_base/petsc"
-
-export PETSC_DIR="$workpath"
-echo "PETSC_DIR  = $PETSC_DIR"
 echo "PETSC_ARCH = $PETSC_ARCH"
 
-# Clean previous installation
-rm -rf "$workpath"
-mkdir -p "$workpath"
-
 # -----------------------------------------------------------------------------
-# 3. Download PETSc 3.19.0 from OSF
+# 3. Download PETSc release tarball
 # -----------------------------------------------------------------------------
-current_step="Downloading PETSc archive from OSF"
+current_step="Downloading PETSc release tarball"
+
+archive="$install_base/petsc-${petsc_version}.tar.gz"
+srcdir="$install_base/petsc-${petsc_version}"
+url="https://web.cels.anl.gov/projects/petsc/download/release-snapshots/petsc-${petsc_version}.tar.gz"
+
+echo "Downloading PETSc ${petsc_version} release tarball..."
+echo "    $url -> $archive"
 
-zipfile="$workpath/petsc.zip"
-url="https://osf.io/download/p5vxq/"
-echo "Downloading PETSc archive from OSF..."
-echo "    $url -> $zipfile"
-curl -LsS "$url" > "$zipfile"
+rm -f "$archive"
+rm -rf "$srcdir"
+
+curl -LsS "$url" -o "$archive"
 
 current_step="Decompressing PETSc archive"
 echo "Decompressing..."
-unzip -qq "$zipfile" -d "$workpath"
-rm -f "$zipfile"
+tar -xzf "$archive" -C "$install_base"
+rm -f "$archive"
+
+# PETSc release tarballs extract into a versioned source directory.
+# Use that extracted directory as PETSC_DIR.
+workpath="$srcdir"
+export PETSC_DIR="$workpath"
+
+echo "PETSC_DIR  = $PETSC_DIR"
+echo "PETSC_ARCH = $PETSC_ARCH"
 
 # -----------------------------------------------------------------------------
 # 4. Determine platform-specific configure flags
diff --git a/tools/install_spider.sh b/tools/install_spider.sh
new file mode 100644
index 00000000..ae1cf641
--- /dev/null
+++ b/tools/install_spider.sh
@@ -0,0 +1,292 @@
+#!/usr/bin/env bash
+# =============================================================================
+# install_spider.sh — Compile SPIDER against a local or external PETSc install
+# =============================================================================
+#
+# Builds the current SPIDER checkout in-place. Unlike the PROTEUS helper
+# script, this script does not clone SPIDER from GitHub; it assumes it is being
+# run from within an existing SPIDER repository.
+#
+# This script lives inside the SPIDER repository:
+#
+#   SPIDER/
+#   ├── tools/
+#   │   └── install_spider.sh
+#   ├── Makefile
+#   └── ...
+#
+# PETSc may be provided in either of two ways:
+#
+#   1. Default local install:
+#        <SPIDER repo>/petsc-3.24.5/
+#      This is the location created by ./tools/get_petsc.sh
+#
+#   2. External PETSc install:
+#      Set PETSC_DIR and optionally PETSC_ARCH before running this script.
+#
+# Usage:
+#   bash tools/install_spider.sh
+#
+# Examples:
+#   bash tools/get_petsc.sh
+#   bash tools/install_spider.sh
+#
+#   export PETSC_DIR=/path/to/petsc-3.24.5
+#   export PETSC_ARCH=arch-linux-c-opt
+#   bash tools/install_spider.sh
+#
+# Supported platforms:
+#   - macOS 10.15 (Catalina) and later, Intel and Apple Silicon
+#   - Linux (Ubuntu, Debian, Fedora/RHEL, HPC clusters)
+#
+# Prerequisites:
+#   - PETSc must already be configured and built
+#   - C compiler accessible via MPI wrapper (mpicc)
+#   - make
+#
+# Environment used by this script:
+#   PETSC_DIR  = path to PETSc installation
+#   PETSC_ARCH = arch-{linux,darwin}-c-opt unless already set
+#
+# Output after completion:
+#   Binary: <SPIDER repo>/spider
+#
+# =============================================================================
+
+set -Eeuo pipefail
+
+petsc_version="3.24.5"
+
+# -----------------------------------------------------------------------------
+# Portable realpath: macOS <13 (Catalina through Monterey) does not ship
+# GNU coreutils realpath. Fall back to python3, which is commonly available.
+# -----------------------------------------------------------------------------
+portable_realpath() {
+    if command -v realpath >/dev/null 2>&1; then
+        realpath "$1"
+    else
+        python3 -c "import os,sys; print(os.path.realpath(sys.argv[1]))" "$1"
+    fi
+}
+
+# -----------------------------------------------------------------------------
+# Error handling: report which step failed on any non-zero exit
+# -----------------------------------------------------------------------------
+current_step="initialising"
+on_error() {
+    local rc=$?
+    echo ""
+    echo "========================================"
+    echo " ERROR: SPIDER installation failed"
+    echo ""
+    echo " Step that failed: $current_step"
+    echo " Command:          $BASH_COMMAND"
+    echo " Exit code:        $rc"
+    echo ""
+    echo " Troubleshooting:"
+    case "$current_step" in
+        *"Validating PETSc"*)
+            echo "   - Verify PETSc exists at PETSC_DIR"
+            echo "   - Check for libpetsc in \$PETSC_DIR/\$PETSC_ARCH/lib"
+            echo "   - Re-run bash tools/get_petsc.sh if PETSc is incomplete"
+            ;;
+        *"Verifying build tools"*)
+            echo "   - Ensure mpicc is installed and on PATH"
+            echo "   - Ensure make is installed"
+            echo "   - On macOS: install MPI with 'brew install open-mpi'"
+            ;;
+        *"Building"*)
+            echo "   - Check the compiler output above for errors"
+            echo "   - Verify PETSc is intact: ls \$PETSC_DIR/\$PETSC_ARCH/lib/libpetsc.*"
+            echo "   - Verify mpicc is working: mpicc --version"
+            echo "   - On macOS: ensure SDKROOT is set (xcrun --show-sdk-path)"
+            ;;
+        *"Verif"*)
+            echo "   - The build completed without make errors but no binary was produced"
+            echo "   - This may indicate a linker failure or unexpected Makefile target"
+            echo "   - Try rebuilding with verbose output: make V=1"
+            ;;
+        *)
+            echo "   - Review the output above for the failing command"
+            ;;
+    esac
+    echo ""
+    echo " PETSc environment used:"
+    echo "   PETSC_DIR  = ${PETSC_DIR:-<not set>}"
+    echo "   PETSC_ARCH = ${PETSC_ARCH:-<not set>}"
+    echo "========================================"
+}
+trap on_error ERR
+
+# -----------------------------------------------------------------------------
+# 1. Determine SPIDER repo root
+# -----------------------------------------------------------------------------
+current_step="Determining repository root"
+
+# Derive the repo root from this script's location (tools/install_spider.sh).
+# This avoids dependence on the caller's current working directory.
+script_dir="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
+repo_root="$(dirname "$script_dir")"
+
+# -----------------------------------------------------------------------------
+# 2. Detect platform and determine default PETSC_ARCH
+# -----------------------------------------------------------------------------
+current_step="Detecting platform"
+
+if [[ "$OSTYPE" == "linux"* ]]; then
+    default_petsc_arch="arch-linux-c-opt"
+elif [[ "$OSTYPE" == "darwin"* ]]; then
+    default_petsc_arch="arch-darwin-c-opt"
+else
+    echo "ERROR: Unsupported OS type '$OSTYPE'. Only Linux and macOS are supported."
+    exit 1
+fi
+
+# -----------------------------------------------------------------------------
+# 3. Locate and validate PETSc installation
+# -----------------------------------------------------------------------------
+current_step="Validating PETSc installation"
+
+# If PETSC_DIR is already set in the environment, respect it.
+# Otherwise, default to <repo_root>/petsc-<version>, which is where
+# get_petsc.sh installs PETSc.
+if [[ -n "${PETSC_DIR:-}" ]]; then
+    PETSC_DIR="$(portable_realpath "$PETSC_DIR")"
+else
+    PETSC_DIR="$repo_root/petsc-${petsc_version}"
+fi
+
+# If PETSC_ARCH is already set in the environment, respect it.
+# Otherwise, use the platform-specific default.
+if [[ -n "${PETSC_ARCH:-}" ]]; then
+    PETSC_ARCH="$PETSC_ARCH"
+else
+    PETSC_ARCH="$default_petsc_arch"
+fi
+
+export PETSC_DIR
+export PETSC_ARCH
+
+echo "PETSC_DIR  = $PETSC_DIR"
+echo "PETSC_ARCH = $PETSC_ARCH"
+
+# Verify PETSc directory exists
+if [[ ! -d "$PETSC_DIR" ]]; then
+    echo "ERROR: PETSc directory not found at $PETSC_DIR."
+    echo "Run bash tools/get_petsc.sh first, or set PETSC_DIR explicitly."
+    exit 1
+fi
+
+# Verify PETSc was actually built (not just downloaded/configured).
+# The library name varies by platform:
+#   macOS:  libpetsc.dylib
+#   Linux:  libpetsc.so or libpetsc.so.X.Y
+petsc_lib_dir="$PETSC_DIR/$PETSC_ARCH/lib"
+petsc_lib_found=false
+for f in "$petsc_lib_dir"/libpetsc.*; do
+    if [[ -f "$f" ]]; then
+        petsc_lib_found=true
+        break
+    fi
+done
+if [[ "$petsc_lib_found" != "true" ]]; then
+    echo "ERROR: PETSc library not found in $petsc_lib_dir."
+    echo "PETSc may have been downloaded but not compiled successfully."
+    echo "Re-run bash tools/get_petsc.sh to rebuild."
+    exit 1
+fi
+
+# Verify PETSc's Makefile includes exist (required by SPIDER's Makefile)
+petsc_conf_dir="$PETSC_DIR/lib/petsc/conf"
+if [[ ! -f "$petsc_conf_dir/variables" ]] || \
+   [[ ! -f "$petsc_conf_dir/rules" ]]; then
+    echo "ERROR: PETSc configuration files not found in $petsc_conf_dir."
+    echo "The PETSc installation appears incomplete. Re-run bash tools/get_petsc.sh."
+    exit 1
+fi
+
+# -----------------------------------------------------------------------------
+# 4. macOS-specific environment setup
+# -----------------------------------------------------------------------------
+if [[ "$OSTYPE" == "darwin"* ]]; then
+    # Set SDKROOT so the compiler can find macOS system headers.
+    # Required on Catalina+ where headers are no longer in /usr/include.
+    if command -v xcrun >/dev/null 2>&1; then
+        export SDKROOT
+        SDKROOT="$(xcrun --show-sdk-path)"
+        echo "SDKROOT    = $SDKROOT"
+    fi
+fi
+
+# -----------------------------------------------------------------------------
+# 5. Verify build tools are available
+# -----------------------------------------------------------------------------
+current_step="Verifying build tools"
+
+if ! command -v mpicc >/dev/null 2>&1; then
+    echo "ERROR: mpicc not found. A C compiler with MPI support is required."
+    if [[ "$OSTYPE" == "darwin"* ]]; then
+        echo "Install via Homebrew: brew install open-mpi"
+    else
+        echo "Install via package manager, e.g.: sudo apt install libopenmpi-dev"
+    fi
+    exit 1
+fi
+
+if ! command -v make >/dev/null 2>&1; then
+    echo "ERROR: make not found. Install build tools for your platform."
+    exit 1
+fi
+
+# -----------------------------------------------------------------------------
+# 6. Build SPIDER
+# -----------------------------------------------------------------------------
+current_step="Building SPIDER (make)"
+
+# Determine number of parallel jobs.
+# Uses nproc (Linux) or sysctl (macOS) to detect available CPU cores.
+if command -v nproc >/dev/null 2>&1; then
+    njobs="$(nproc)"
+elif command -v sysctl >/dev/null 2>&1; then
+    njobs="$(sysctl -n hw.ncpu)"
+else
+    njobs=2
+fi
+
+echo ""
+echo "Building SPIDER ($njobs parallel jobs)..."
+
+olddir="$(pwd)"
+cd "$repo_root"
+
+make -j "$njobs"
+
+# -----------------------------------------------------------------------------
+# 7. Verify the build produced the SPIDER binary
+# -----------------------------------------------------------------------------
+current_step="Verifying SPIDER binary"
+
+if [[ ! -x "$repo_root/spider" ]]; then
+    echo "ERROR: SPIDER binary not found after build."
+    echo "Check the build output above for compilation errors."
+    cd "$olddir"
+    exit 1
+fi
+
+spider_version="$("$repo_root/spider" --help 2>&1 | head -1 || true)"
+echo ""
+echo "Build successful: $spider_version"
+
+# -----------------------------------------------------------------------------
+# 8. Done
+# -----------------------------------------------------------------------------
+cd "$olddir"
+
+echo ""
+echo "========================================"
+echo " SPIDER installation complete."
+echo ""
+echo " Binary: $(portable_realpath "$repo_root/spider")"
+echo " PETSC_DIR  = $PETSC_DIR"
+echo " PETSC_ARCH = $PETSC_ARCH"
+echo "========================================"
\ No newline at end of file

From 93f5f701dcd52dec37f2655ba2f83e7222a5adac Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Mon, 16 Mar 2026 15:23:24 +0100
Subject: [PATCH 06/67] ignore petsc directory

---
 .gitignore | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/.gitignore b/.gitignore
index cfc273df..b4d8698b 100644
--- a/.gitignore
+++ b/.gitignore
@@ -50,3 +50,6 @@ verification/
 *.lot
 *.synctex.gz
 *.toc
+
+# petsc directory 
+petsc-*/
\ No newline at end of file

From 42e68c59a74656e5bf71ca6ea08c07b48ab1b1ee Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Mon, 16 Mar 2026 15:23:48 +0100
Subject: [PATCH 07/67] add PROTEUS schematic for docs

---
 docs/assets/schematic_round.png | Bin 0 -> 839542 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)
 create mode 100644 docs/assets/schematic_round.png

diff --git a/docs/assets/schematic_round.png b/docs/assets/schematic_round.png
new file mode 100644
index 0000000000000000000000000000000000000000..f5033381562ac665d0273465e16009a1b1926692
GIT binary patch
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HcmV?d00001


From e9c6bb19616abb7797209ca71460e87cac1366cc Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Mon, 16 Mar 2026 15:25:16 +0100
Subject: [PATCH 08/67] update mkdocs and add katex

---
 docs/javascripts/katex.js | 10 ++++++++++
 mkdocs.yml                | 36 +++++++++++++++++++++++++++---------
 2 files changed, 37 insertions(+), 9 deletions(-)
 create mode 100644 docs/javascripts/katex.js

diff --git a/docs/javascripts/katex.js b/docs/javascripts/katex.js
new file mode 100644
index 00000000..841e35ad
--- /dev/null
+++ b/docs/javascripts/katex.js
@@ -0,0 +1,10 @@
+document$.subscribe(({ body }) => { 
+  renderMathInElement(body, {
+    delimiters: [
+      { left: "$$",  right: "$$",  display: true },
+      { left: "$",   right: "$",   display: false },
+      { left: "\\(", right: "\\)", display: false },
+      { left: "\\[", right: "\\]", display: true }
+    ],
+  })
+})
\ No newline at end of file
diff --git a/mkdocs.yml b/mkdocs.yml
index ef219825..60d31264 100644
--- a/mkdocs.yml
+++ b/mkdocs.yml
@@ -4,7 +4,9 @@ repo_url: https://github.com/FormingWorlds/SPIDER
 repo_name: GitHub
 
 nav:
-  - Home: index.md
+  - Home: 
+    - About: index.md
+
   - How-to guides:
       - Installation: How-to/installation.md
 
@@ -16,13 +18,14 @@ nav:
 
   - Community:
       - Code of Conduct: Community/CODE_OF_CONDUCT.md
-      - Developers: https://proteus-framework.org/people
       - Contact: Community/contact.md
+      - Developers: https://proteus-framework.org/people
+      - Issues: https://github.com/FormingWorlds/SPIDER/issues
       
   - Source code: https://github.com/FormingWorlds/SPIDER
-  - Issues page: https://github.com/FormingWorlds/SPIDER/issues
 
   - Other PROTEUS modules:
+      - PROTEUS submodules: proteus_framework.md
       - 🔗 PROTEUS:  https://proteus-framework.org/PROTEUS/
       - 🔗 MORS:  https://proteus-framework.org/MORS/
       - 🔗 JANUS: https://proteus-framework.org/JANUS/
@@ -36,13 +39,17 @@ nav:
       - 🔗 Atmodeller: https://atmodeller.readthedocs.io/en/latest/
       - 🔗 FastChem: https://newstrangeworlds.github.io/FastChem/
       - 🔗 PLATON: https://platon.readthedocs.io/en/latest/
+      - 🔗 SOCRATES: https://github.com/FormingWorlds/SOCRATES/
 
 theme:
   name: material
   custom_dir: docs/overrides
   features:
-  - content.code.copy
-  - navigation.expand
+    - navigation.tabs
+    - navigation.tabs.sticky
+    - navigation.expand
+    - content.code.copy
+    - content.tabs.link
 
   # Default assets (used unless overridden per palette below)
   favicon: assets/PROTEUS_black_on_white_logo_only.png
@@ -52,12 +59,12 @@ theme:
     # Auto: follow system preference (and show a toggle)
     - media: "(prefers-color-scheme: light)"
       scheme: default
-      primary: black
-      accent: deep orange
+      primary: custom
+      accent: custom
       favicon: assets/PROTEUS_black_on_white_logo_only.png
       logo: assets/PROTEUS_white_on_black.png
       toggle:
-        icon: material/weather-night
+        icon: lucide/moon
         name: Switch to dark mode
 
     - media: "(prefers-color-scheme: dark)"
@@ -67,11 +74,12 @@ theme:
       favicon: assets/PROTEUS_white_on_black_logo_only.png
       logo: assets/PROTEUS_white_on_black.png
       toggle:
-        icon: material/weather-sunny
+        icon: lucide/sun
         name: Switch to light mode
 
 extra_css:
   - stylesheets/extra.css
+  - stylesheets/footnotes.css
  
 markdown_extensions:
   - admonition
@@ -81,9 +89,19 @@ markdown_extensions:
   - pymdownx.extra
   - pymdownx.arithmatex:
       generic: true
+  - pymdownx.tabbed:
+      alternate_style: true
+  - pymdownx.details
+  - md_in_html
+  - pymdownx.emoji:
+      emoji_index: !!python/name:material.extensions.emoji.twemoji
+      emoji_generator: !!python/name:material.extensions.emoji.to_svg
   - footnotes
 
 extra_javascript:
+  - https://unpkg.com/katex@0/dist/katex.min.js
+  - https://unpkg.com/katex@0/dist/contrib/auto-render.min.js
+  - javascripts/katex.js
   - https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js
   - javascripts/header-links.js
 

From a9c389ba5b6fafb57222fbc9c0e5b25de0a83c61 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Mon, 16 Mar 2026 15:28:31 +0100
Subject: [PATCH 09/67] ignore site/ directory

---
 .gitignore | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/.gitignore b/.gitignore
index b4d8698b..4cd49285 100644
--- a/.gitignore
+++ b/.gitignore
@@ -52,4 +52,7 @@ verification/
 *.toc
 
 # petsc directory 
-petsc-*/
\ No newline at end of file
+petsc-*/
+
+# site 
+site/
\ No newline at end of file

From 6809340947e3c04bf37fc2a10ca581af11480633 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Mon, 16 Mar 2026 15:33:56 +0100
Subject: [PATCH 10/67] add footer

---
 mkdocs.yml | 19 +++++++++++++++++++
 1 file changed, 19 insertions(+)

diff --git a/mkdocs.yml b/mkdocs.yml
index 60d31264..33ef8e97 100644
--- a/mkdocs.yml
+++ b/mkdocs.yml
@@ -3,6 +3,8 @@ site_url: https://proteus-framework.org/SPIDER/
 repo_url: https://github.com/FormingWorlds/SPIDER
 repo_name: GitHub
 
+copyright: '© 2023-2026 <a href="https://formingworlds.space">Forming Worlds Lab</a>'
+
 nav:
   - Home: 
     - About: index.md
@@ -105,6 +107,23 @@ extra_javascript:
   - https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js
   - javascripts/header-links.js
 
+# footer:
+extra:
+  generator: false
+  social:
+    - icon: material/web
+      link: https://proteus-framework.org/
+      name: PROTEUS website
+    - icon: material/email
+      link: mailto:proteus_dev@formingworlds.space
+      name: Mail PROTEUS developers
+    - icon: fontawesome/brands/python
+      link: https://pypi.org/project/fwl-proteus/
+      name: PROTEUS on PyPI
+    - icon: fontawesome/brands/github
+      link: https://github.com/FormingWorlds/PROTEUS
+      name: PROTEUS on GitHub
+      
 plugins:
 - search
 - tags

From b2387b343f1a910f4b399ca2df5a080402062288 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Fri, 20 Mar 2026 13:17:26 +0100
Subject: [PATCH 11/67] extend model overview from notes and revise structure

---
 .../{model.md => basic_thermodynamics.md}     |  47 +-
 docs/Explanations/transport.md                | 420 ++++++++++++++++++
 mkdocs.yml                                    |   4 +-
 3 files changed, 448 insertions(+), 23 deletions(-)
 rename docs/Explanations/{model.md => basic_thermodynamics.md} (75%)
 create mode 100644 docs/Explanations/transport.md

diff --git a/docs/Explanations/model.md b/docs/Explanations/basic_thermodynamics.md
similarity index 75%
rename from docs/Explanations/model.md
rename to docs/Explanations/basic_thermodynamics.md
index b8380573..6e81e75d 100644
--- a/docs/Explanations/model.md
+++ b/docs/Explanations/basic_thermodynamics.md
@@ -14,36 +14,36 @@ Here you can find a detailed overview of the SPIDER formulation.
 
 ## Thermodynamic energy transport and enthalpy fluxes {#sect:thermodynamic}
 
-**Goal:** Understand the origin of the energy transport associated with the enthalpy of chemical/phase components. This derives the energy equation for a multi-component system that appears in the appendix of [@ABE95].
+**Goal:** Understand the origin of the energy transport associated with the enthalpy of chemical/phase components. This derives the energy equation for a multi-component system that appears in the appendix of [^cite-ABE95].
 
-In the following section, I combine the notation from [@DM62] and [@ABE95] so beware of notation changes compared to the original papers. Where a choice can be made, I typically stick to the notation of [@ABE95].
+In the following section, I combine the notation from [^cite-DM62] and [^cite-ABE95] so beware of notation changes compared to the original papers. Where a choice can be made, I typically stick to the notation of [^cite-ABE95].
 
 ## Conservation and entropy balance
 
-Conservation of mass fraction ([@DM62 Eq. II.13], also [@ABE95 Eq. A2]), *where $i$ is a thermodynamic (chemical) component and $j$ refers to a reaction*:
+Conservation of mass fraction ([^cite-DM62], Eq. II.13, also [^cite-ABE95], Eq. A2), *where $i$ is a thermodynamic (chemical) component and $j$ refers to a reaction*:
 
 $$
 \rho \frac{D \omega_i}{Dt} = -\nabla \cdot \vec{J}_i + \rho \sum_{j=1}^r \nu_{ij} \mathcal{J}_j \qquad (i=1,\ n)
 \tag{1}\label{eq:ABE95_A2}
 $$
 
-Here I define $\mathcal{J}_j$ as the rate of reaction $j$ per unit mass (same as $w_j$ in [@ABE95] but this notation may be confused with mass fraction $\omega$ which is why I change the symbol). [@ABE95] defines $\nu_{ij}$ as the mass of component $i$ formed by reaction $j$. Note that [@DM62] use slightly different definitions of these quantities, since they define $\mathcal{J}$ as a mass per unit volume and unit time and omit the leading $\rho$ term.
+Here I define $\mathcal{J}_j$ as the rate of reaction $j$ per unit mass (same as $w_j$ in [^cite-ABE95] but this notation may be confused with mass fraction $\omega$ which is why I change the symbol). [^cite-ABE95] defines $\nu_{ij}$ as the mass of component $i$ formed by reaction $j$. Note that [^cite-DM62] use slightly different definitions of these quantities, since they define $\mathcal{J}$ as a mass per unit volume and unit time and omit the leading $\rho$ term.
 
-Entropy balance ([@DM62 Eq. III.12], also [@ABE95 Eq. A4]):
+Entropy balance ([^cite-DM62], Eq. III.12, also [^cite-ABE95], Eq. A4):
 
 $$
 \rho \frac{Ds}{Dt} = - \nabla \cdot \vec{J}_s + \sigma
 \tag{2}\label{eq:DM62_ch3_eq12}
 $$
 
-where the entropy flux $\vec{J}_s$ is the difference between the total entropy flux $\vec{J}_{s,\ tot}$ and a convective term $\rho s v$ ([@DM62 Eq. III.13]):
+where the entropy flux $\vec{J}_s$ is the difference between the total entropy flux $\vec{J}_{s,\ tot}$ and a convective term $\rho s v$ ([^cite-DM62], Eq. III.13):
 
 $$
 \vec{J}_s = \vec{J}_{s,\ tot} - \rho s v
 \tag{3}
 $$
 
-The entropy balance, *excluding viscous dissipation and external forces*, is ([@DM62 Eq. III.19]):
+The entropy balance, *excluding viscous dissipation and external forces*, is ([^cite-DM62], Eq. III.19):
 
 $$
 \rho \frac{Ds}{Dt} = - \nabla \cdot \left( \frac{\vec{J}_q - \sum_i \mu_i \vec{J}_i}{T} \right)
@@ -53,14 +53,14 @@ $$
 \tag{4}
 $$
 
-Where entropy flux is ([@DM62 Eq. III.20]):
+Where entropy flux is ([^cite-DM62], Eq. III.20):
 
 $$
 \vec{J}_s = \frac{1}{T} \left( \vec{J}_q - \sum_{i=1}^n \mu_i \vec{J}_i \right)
 \tag{5}
 $$
 
-and entropy production is ([@DM62 Eq. III.21]):
+and entropy production is ([^cite-DM62], Eq. III.21):
 
 $$
 \sigma =
@@ -70,23 +70,23 @@ $$
 \tag{6}
 $$
 
-By using the thermodynamic relation ([@DM62 Eq. III.23]):
+By using the thermodynamic relation ([^cite-DM62], Eq. III.23):
 
 $$
 T d \left( \frac{\mu_i}{T} \right) = \left( d \mu_i \right)_T - \frac{h_i}{T} dT
 \tag{7}
 $$
 
-we can define a new flux as ([@DM62 Eq. III.24]):
+we can define a new flux as ([^cite-DM62], Eq. III.24):
 
 $$
 \vec{J}_q^\prime = \vec{J}_q - \sum_{i=1}^n h_i \vec{J}_i
 \tag{8}\label{eq:Jqprime}
 $$
 
-*Eq. $\ref{eq:Jqprime}$ is the definition of heat flux used by [@ABE95] and therefore it removes the energetic contribution associated with the transport of enthalpy by the components. This term then reappears as an entropy source term, since of course the physics must remain the same!*
+*Eq. $\ref{eq:Jqprime}$ is the definition of heat flux used by [^cite-ABE95] and therefore it removes the energetic contribution associated with the transport of enthalpy by the components. This term then reappears as an entropy source term, since of course the physics must remain the same!*
 
-Then entropy flow is ([@DM62 Eq. III.26], also [@ABE95 Eq. A5]):
+Then entropy flow is ([^cite-DM62], Eq. III.26, also [^cite-ABE95], Eq. A5):
 
 $$
 \vec{J}_s = \frac{1}{T} \vec{J}_q^\prime + \sum_{i=1}^n s_i \vec{J}_i
@@ -95,7 +95,7 @@ $$
 
 where $s_i = -(\mu_i-h_i)/T$ is the partial specific entropy of component $i$. Written in this way the entropy flux contains the heat flow $\vec{J}_q^\prime$ and a transport of partial entropies with respect to the barycentric velocity $v$.
 
-The entropy production associated with this definition can be written as ([@DM62 Eq. III.25], also [@ABE95 Eq. A6]):
+The entropy production associated with this definition can be written as ([^cite-DM62], Eq. III.25, also [^cite-ABE95], Eq. A6):
 
 $$
 \sigma =
@@ -105,11 +105,11 @@ $$
 \tag{10}\label{eq:DM62_ch3_eq25}
 $$
 
-### Quoted from [@DM62]
+### Quoted from [^cite-DM62]
 
 > “It is clear that the difference between $\vec{J}_q$ and $\vec{J}_q^\prime$ (Eq. $\ref{eq:Jqprime}$) represents a transfer of heat due to diffusion. Therefore the quantity $\vec{J}_q^\prime$ also represents an irreversible heat flow. In fact in diffusing mixtures the concept of heat flow can be defined in different ways. Obviously a different definition of the notion of heat flux leaves all physical results unchanged. But to any particular choice corresponds a special form of the entropy production $\sigma$. It is a matter of expediency which choice is the most suitable in a particular application of the theory. The freedom of defining the heat flow in various ways, of which the possibility was indicated here in the framework of a macroscopic treatment, exists also in the microscopic theories of transport phenomena in mixtures.”
 
-Abe chooses to model $J_q^\prime$ as a convective heat flux using mixing length theory. In this regard, [@ABE95 Eq. 47] excludes the energetic contribution of the enthalpy transport of the components (but remember it appears later in Abe's formulation). Now, using the above equations we can derive [@ABE95 Eq. A10] using several vector identities:
+Abe chooses to model $J_q^\prime$ as a convective heat flux using mixing length theory. In this regard, [^cite-ABE95], Eq. 47 excludes the energetic contribution of the enthalpy transport of the components (but remember it appears later in Abe's formulation). Now, using the above equations we can derive [^cite-ABE95], Eq. A10 using several vector identities:
 
 $$
 \begin{aligned}
@@ -148,7 +148,7 @@ $$
 \tag{13}
 $$
 
-Collect terms. *[@ABE95] missing $\rho$ on the RHS*:
+Collect terms. *[^cite-ABE95] missing $\rho$ on the RHS*:
 
 $$
 \rho \frac{Ds}{Dt}
@@ -169,7 +169,7 @@ $$
 \tag{15}
 $$
 
-Leading to [@ABE95 Eq. A10], *[@ABE95 Eq. A10] missing $\rho$*:
+Leading to [^cite-ABE95], Eq. A10, *[^cite-ABE95], Eq. A10 missing $\rho$*:
 
 $$
 \boxed{
@@ -180,7 +180,7 @@ $$
 \tag{16}
 $$
 
-How [@ABE95 Eq. 4] is derived from this point is confusing. It appears that if you literally swap out components and replace them with phases, where the two phases are melt and solid, you can reproduce [@ABE95 Eq. 4]. But then later, [@ABE95] states that this equation must be “modified for multi-component systems, because energy transport due to mass transport must be taken into account”. He then goes onto to derive the following equation, which makes sense based on [@ABE95 Eq. A10]. The transport of thermodynamic components can be divided between a melt and solid phase. *This is how the notion of phases is introduced into the formulation.*
+How [^cite-ABE95], Eq. 4 is derived from this point is confusing. It appears that if you literally swap out components and replace them with phases, where the two phases are melt and solid, you can reproduce [^cite-ABE95], Eq. 4. But then later, [^cite-ABE95] states that this equation must be “modified for multi-component systems, because energy transport due to mass transport must be taken into account”. He then goes onto to derive the following equation, which makes sense based on [^cite-ABE95], Eq. A10. The transport of thermodynamic components can be divided between a melt and solid phase. *This is how the notion of phases is introduced into the formulation.*
 
 ## Introducing phases (melt / solid)
 
@@ -252,7 +252,7 @@ This is helpful because the gravitational separation term (first term) can be pa
 
 ## Two-phase entropy equation
 
-For two phases ($n=2$) and $J_m=-J_s$, *[@ABE95 Eq. 4] missing $\rho$*:
+For two phases ($n=2$) and $J_m=-J_s$, *[^cite-ABE95], Eq. 4 missing $\rho$*:
 
 $$
 \boxed{
@@ -265,7 +265,7 @@ $$
 
 Note this contains a latent heat ($\Delta h$) associated with melt–solid separation ($\vec{J}_m$). At chemical equilibrium, which we always assume, $\mu_m=\mu_s$ and hence the last term is zero.
 
-Now, for multi-component systems, energy transport due to mass transport must be taken into account (*[@ABE95 Eq. 20] missing $\rho$*):
+Now, for multi-component systems, energy transport due to mass transport must be taken into account (*[^cite-ABE95], Eq. 20 missing $\rho$*):
 
 $$
 \begin{aligned}
@@ -291,4 +291,7 @@ The two major steps that we now need to perform are:
 1. Recast the velocities in terms of relative velocities, often relative to the centre of mass (barycentric velocity).
 2. Parameterise the resulting fluxes that originate from considering relative velocities.
 
-\bibliography
\ No newline at end of file
+\bibliography
+
+[^cite-ABE95]: Yutaka Abe, *Basic equations for evolution of partially molten mantle and core*, The Earth's Central Part: Its Structure and Dynamics, 1995.
+[^cite-DM62]: S. R. De Groot; P. Mazur, *Non-Equilibrium Thermodynamics*, North-Holland Publishing Company, Amsterdam, 1962.
diff --git a/docs/Explanations/transport.md b/docs/Explanations/transport.md
new file mode 100644
index 00000000..e70ffbd8
--- /dev/null
+++ b/docs/Explanations/transport.md
@@ -0,0 +1,420 @@
+---
+tags:
+  - mass conservation
+  - energy transport
+---
+# SPIDER: model overview
+
+!!! note 
+    This model overview is taken from the [notes](https://github.com/FormingWorlds/SPIDER/tree/main/notes/) and contains an extended description of the equations and derivations related to the SPIDER code. It is still **work in progress.** 
+
+## Conservation of mass
+
+### Eulerian form
+
+$$
+\frac{\partial \rho}{\partial t} + \nabla \cdot (\rho \vec{U}) = 0
+$$
+
+### Lagrangian form
+
+For example, Eq. A1 in [^cite-ABE95]:
+
+$$
+\frac{D \rho}{Dt} + \rho \nabla \cdot \vec{U} = 0
+$$
+
+### Material derivative
+
+$$
+\frac{D}{Dt} \equiv \frac{\partial}{\partial t} + \vec{U} \cdot \nabla
+$$
+
+where $\rho$ is density, $\vec{U}$ is velocity, and $t$ is time. There are no sources or sinks of mass for global mass conservation.
+
+---
+
+## Barycentric velocity
+
+The total number of moles in a unit volume, $n_t$, is obtained by summing the contributions of the **number of moles per unit volume** of each species, $n_i$:
+
+$$
+n_t = \sum_i n_i
+$$
+
+The density of the fluid is given by summing the partial densities of all species:
+
+$$
+\rho = \sum_i \rho_i
+$$
+
+where
+
+$$
+\rho_i = n_i \mathcal{M}_i
+$$
+
+and $\mathcal{M}_i$ is the molecular weight of species $i$.
+
+The molecular weight of the mixture is
+
+$$
+\overline{\mathcal{M}} = \sum_i x_i \mathcal{M}_i
+$$
+
+where $x_i = n_i / n_t$ is the mole fraction of species $i$. Therefore the density of the mixture is
+
+$$
+\rho = n_t \overline{\mathcal{M}}
+$$
+
+The mass fraction of species $i$, $\omega_i$, is
+
+$$
+\omega_i = \frac{\rho_i}{\rho} = \frac{n_i \mathcal{M}_i}{\rho}
+$$
+
+The absolute molar flux of species $i$ with respect to a **fixed spatial coordinate** is
+
+$$
+n_i \vec{U}_i
+$$
+
+Hence the mass flux of species $i$ with respect to a **fixed spatial coordinate** is
+
+$$
+\vec{J}_i^\ast = n_i \mathcal{M}_i \vec{U}_i = \rho \omega_i \vec{U}_i = \rho_i \vec{U}_i
+$$
+
+The mass-weighted average velocity of the fluid, $\vec{U}$, also known as the stream velocity or **barycentric velocity**, is
+
+$$
+\rho \vec{U} = \sum_i \vec{J}_i^\ast = \sum_i \rho_i \vec{U}_i
+$$
+
+so that
+
+$$
+\vec{U}
+= \frac{1}{\rho} \sum_i \rho_i \vec{U}_i
+= \frac{1}{\rho} \sum_i n_i \mathcal{M}_i \vec{U}_i
+= \sum_i \omega_i \vec{U}_i
+$$
+
+The velocity of species $i$ **relative to the barycentric velocity** (sometimes called the diffusion or streaming velocity) is
+
+$$
+\vec{u}_i = \vec{U}_i - \vec{U}
+$$
+
+We can now define the **relative** or **diffusion flux vector**:
+
+$$
+\vec{J}_i = \rho_i (\vec{U}_i - \vec{U}) = \rho_i \vec{u}_i
+$$
+
+Note that the mass-weighted average of the diffusion velocity is zero:
+
+$$
+\begin{aligned}
+\frac{1}{\rho} \sum_i \rho_i \vec{u}_i
+&= \frac{1}{\rho} \sum_i \rho_i \vec{U}_i
+ - \frac{1}{\rho} \sum_i \rho_i \vec{U} \\
+&= \frac{1}{\rho} (\rho \vec{U}) - \frac{\vec{U}}{\rho}(\rho) \\
+&= 0
+\end{aligned}
+$$
+
+Consequently,
+
+$$
+\sum_i \vec{J}_i = \sum_i \rho_i \vec{u}_i = 0
+$$
+
+---
+
+## Eulerian description with barycentric velocity
+
+Conservation of species $i$ in terms of moles per unit volume:
+
+$$
+\frac{\partial n_i}{\partial t} + \nabla \cdot (n_i \vec{U}_i) = \dot{M}_i
+$$
+
+where $\dot{M}_i$ is the net molar production of species $i$ per unit volume by chemical reaction.
+
+Equivalently,
+
+$$
+\frac{\partial \rho_i}{\partial t} + \nabla \cdot \vec{J}_i^\ast = \rho \dot{w}_i
+$$
+
+where the chemical source function $\dot{w}_i$ represents the mass rate of production of species $i$ by chemical reaction **per unit mass** and may be determined from chemical kinetics. Here $\vec{J}_i^\ast$ is relative to a fixed reference frame.
+
+Substitute for $\vec{J}_i^\ast$ using the definitions above to eliminate $\vec{U}_i$:
+
+$$
+\frac{\partial \rho_i}{\partial t} + \nabla \cdot \rho_i (\vec{U} + \vec{u}_i) = \rho \dot{w}_i
+$$
+
+Expand $\nabla$ and substitute $\rho_i = \rho \omega_i$:
+
+$$
+\frac{\partial (\rho \omega_i)}{\partial t}
++ \nabla \cdot (\rho \omega_i \vec{U})
++ \nabla \cdot (\rho_i \vec{u}_i)
+= \rho \dot{w}_i
+$$
+
+Substitute $\vec{J}_i = \rho_i \vec{u}_i$:
+
+$$
+\begin{aligned}
+\frac{\partial (\rho \omega_i)}{\partial t} + \nabla \cdot (\rho \omega_i \vec{U})
+&= - \nabla \cdot \vec{J}_i + \rho \dot{w}_i \\
+\rho \frac{\partial \omega_i}{\partial t}
++ \omega_i \frac{\partial \rho}{\partial t}
++ \rho \omega_i \nabla \cdot \vec{U}
++ \vec{U} \cdot \nabla (\rho \omega_i)
+&= - \nabla \cdot \vec{J}_i + \rho \dot{w}_i
+\end{aligned}
+$$
+
+Global mass conservation gives
+
+$$
+\frac{\partial \rho}{\partial t}
+= - \nabla \cdot (\rho \vec{U})
+= -\rho \nabla \cdot \vec{U} - \vec{U} \cdot \nabla \rho
+$$
+
+Substitute this into the previous equation:
+
+$$
+\rho \frac{\partial \omega_i}{\partial t}
+- \omega_i \vec{U} \cdot \nabla \rho
++ \vec{U} \cdot \nabla (\rho \omega_i)
+= - \nabla \cdot \vec{J}_i + \rho \dot{w}_i
+$$
+
+Expand the remaining gradient:
+
+$$
+\vec{U} \cdot \nabla(\rho \omega_i)
+= \omega_i \vec{U} \cdot \nabla \rho + \rho \vec{U} \cdot \nabla \omega_i
+$$
+
+Therefore,
+
+$$
+\rho \frac{\partial \omega_i}{\partial t}
++ \rho \vec{U} \cdot \nabla \omega_i
+= - \nabla \cdot \vec{J}_i + \rho \dot{w}_i
+$$
+
+---
+
+## Lagrangian description with barycentric velocity
+
+Use the material derivative, where $\vec{U}$ is the center-of-mass velocity, or equivalently the velocity of a fluid element moving with the local barycenter:
+
+$$
+\frac{D}{Dt} \equiv \frac{\partial}{\partial t} + \vec{U} \cdot \nabla
+$$
+
+Substituting into the previous equation gives
+
+$$
+\rho \frac{D \omega_i}{Dt} = - \nabla \cdot \vec{J}_i + \rho \dot{w}_i
+$$
+
+This agrees with Eq. A2 in [^cite-ABE95].
+
+---
+
+## Melt transport with barycentric velocity
+
+Analogous to chemical species transport, we can consider the evolution of melt fraction $\phi$ (Eq. 2 in [^cite-ABE95]), where $\phi$ is melt fraction, $\vec{J}_m$ is the mass flux of melt **with respect to local barycentric motion** (the motion of the local barycenter of a fluid element composed of a melt--solid mixture), and $M$ is the melting rate per unit mass.
+
+When we consider an $n$-component system, only $n-1$ equations are independent because the sum of mass fractions is unity. Therefore, for the simple case of a melt--solid mixture (two components), we only need one equation for melt fraction.
+
+For a mixture of melt and solid, the **barycentric velocity** $\vec{U}$ is
+
+$$
+\vec{U} = \phi \vec{U}_m + (1-\phi)\vec{U}_s
+$$
+
+where $\vec{U}_m$ and $\vec{U}_s$ are the velocities of the melt and solid phases, respectively.
+
+Now consider the fluxes:
+
+$$
+\begin{aligned}
+\vec{J}_m &= \rho \phi (\vec{U}_m - \vec{U}) = -\vec{J}_s \\
+\vec{J}_s &= \rho (1-\phi)(\vec{U}_s - \vec{U}) = -\vec{J}_m
+\end{aligned}
+$$
+
+where $\vec{J}_m$ and $\vec{J}_s$ are the mass fluxes of melt and solid, respectively, **relative to the barycenter**.
+
+Since the mass flux of melt or solid is caused by the differential motion of the solid and melt phases, the mass flux is given as a function of the relative velocity between the phases and melt fraction. Eliminating $\vec{U}$ using the barycentric-velocity expression:
+
+$$
+\vec{J}_m = -\vec{J}_s = \rho \phi (1-\phi)(\vec{U}_m - \vec{U}_s)
+$$
+
+---
+
+## Melt and chemical species transport
+
+Following [^cite-ABE95], introduce $i$ components, which are chemical species that we wish to track, and let each component exist in either the melt or solid phase. Then we have two equations describing the mass fraction of each component in the melt and solid phases:
+
+$$
+\rho \frac{D}{Dt}(\phi \omega_{mi}) = -\nabla \cdot \vec{J}_{mi} + \rho M_i,
+\qquad i = 1,\dots,n
+$$
+
+$$
+\rho \frac{D}{Dt}((1-\phi)\omega_{si}) = -\nabla \cdot \vec{J}_{si} - \rho M_i,
+\qquad i = 1,\dots,n
+$$
+
+where $\omega_{mi}$, $\omega_{si}$, $\vec{J}_{mi}$, and $\vec{J}_{si}$ are the mass fraction and mass flux of component $i$ in the melt and solid phases, respectively, and $M_i$ is the mass melting rate of chemical component $i$ per unit mass.
+
+From the definition of mass flux relative to the barycenter, $\vec{J}_{mi}$ and $\vec{J}_{si}$ are
+
+$$
+\begin{aligned}
+\vec{J}_{mi}
+&= \rho \phi \omega_{mi}(\vec{U}_{mi} - \vec{U}) \\
+&= \rho \phi \omega_{mi}(\vec{U}_{mi} - \vec{U}_m + \vec{U}_m - \vec{U}) \\
+&= \rho \phi \omega_{mi}(\vec{U}_{mi} - \vec{U}_m)
+ + \rho \phi \omega_{mi}(\vec{U}_m - \vec{U}) \\
+&= \vec{j}_{mi} + \omega_{mi}\vec{J}_m
+\end{aligned}
+$$
+
+and
+
+$$
+\begin{aligned}
+\vec{J}_{si}
+&= \rho (1-\phi)\omega_{si}(\vec{U}_{si} - \vec{U}) \\
+&= \rho (1-\phi)\omega_{si}(\vec{U}_{si} - \vec{U}_s + \vec{U}_s - \vec{U}) \\
+&= \rho (1-\phi)\omega_{si}(\vec{U}_{si} - \vec{U}_s)
+ + \rho (1-\phi)\omega_{si}(\vec{U}_s - \vec{U}) \\
+&= \vec{j}_{si} + \omega_{si}\vec{J}_s \\
+&= \vec{j}_{si} - \omega_{si}\vec{J}_m
+\end{aligned}
+$$
+
+where
+
+$$
+\vec{j}_{mi} \equiv \rho \phi \omega_{mi}(\vec{U}_{mi} - \vec{U}_m),
+\qquad
+\vec{j}_{si} \equiv \rho (1-\phi)\omega_{si}(\vec{U}_{si} - \vec{U}_s)
+$$
+
+The quantities $\vec{j}_{mi}$ and $\vec{j}_{si}$ are the mass fluxes of component $i$ in the melt and solid phases, respectively, **caused by mechanisms other than melt--solid relative motion**.
+
+Now add the two conservation equations above, use the expressions for $\vec{J}_{mi}$ and $\vec{J}_{si}$, and introduce the mass fraction of component $i$ in the mixture:
+
+$$
+\rho \frac{D\omega_i}{Dt}
+= -\nabla \cdot \left[ (\omega_{mi} - \omega_{si})\vec{J}_m + \vec{j}_{mi} + \vec{j}_{si} \right]
+$$
+
+with
+
+$$
+\omega_i \equiv \phi \omega_{mi} + (1-\phi)\omega_{si},
+\qquad i = 1,\dots,n
+$$
+
+Since the sum of mass fractions is unity, only $n-1$ equations are independent.
+
+Next consider the case in which solid and melt phases are in chemical equilibrium:
+
+$$
+\left( \frac{\omega_{si}}{\omega_{mi}} \right)_{\text{at equilibrium}} = K_{ei}
+$$
+
+Then the previous equation can be rewritten as
+
+$$
+\rho \frac{D \omega_i}{Dt}
+= - \nabla \cdot \left[
+\frac{1-K_{ei}}{\phi_e + (1-\phi_e)K_{ei}} \omega_i \vec{J}_m
++ \vec{j}_{mi} + \vec{j}_{si}
+\right]
+$$
+
+where $\phi_e$ is the melt fraction at equilibrium.
+
+We can approximate the convective mass transport by turbulent diffusion in a vigorously convecting layer. Then the vertical mass flux of component $i$ due to convection is given by Fick's law:
+
+$$
+\vec{j}_{mi} = -\kappa_c \rho \frac{\partial (\phi \omega_{mi})}{\partial r},
+\qquad
+\vec{j}_{si} = -\kappa_c \rho \frac{\partial \bigl((1-\phi)\omega_{si}\bigr)}{\partial r}
+$$
+
+where $\omega_{mi}$, $\omega_{si}$, and $\kappa_c$ are the mass fraction of component $i$ within melt and solid phases, and the eddy diffusivity for convective mass transport, respectively.
+
+Then the net convective transport is
+
+$$
+\vec{j}_{mi} + \vec{j}_{si}
+= -\kappa_c \rho \frac{\partial \omega_i}{\partial r}
+$$
+
+So we can express the transport equation as having two right-hand-side contributions: the first due to melt--solid relative motion, and the second due to other mechanisms.
+
+---
+
+## Energy transport
+
+Eq. 27 in [^cite-ABE95]:
+
+$$
+\rho T \frac{Ds}{Dt}
+=
+-\nabla \cdot \left[
+\vec{J}_q
++ \Delta h \, \vec{J}_m
++ \sum_{i=1}^n \left(h_{mi}\vec{j}_{mi} + h_{si}\vec{j}_{si}\right)
+\right]
+$$
+
+Now analyze the last term on the right-hand side:
+
+$$
+\begin{aligned}
+\sum_{i=1}^n (h_{mi}\vec{j}_{mi} + h_{si}\vec{j}_{si})
+&= -\kappa_c \rho \sum_{i=1}^n
+\left(
+h_{mi}\frac{\partial (\phi \omega_{mi})}{\partial r}
++
+h_{si}\frac{\partial \bigl((1-\phi)\omega_{si}\bigr)}{\partial r}
+\right) \\
+&= -\kappa_c \rho \sum_{i=1}^n
+\left[
+(h_{mi}\omega_{mi} - h_{si}\omega_{si})\frac{\partial \phi}{\partial r}
++ h_{mi}\phi \frac{\partial \omega_{mi}}{\partial r}
++ h_{si}(1-\phi)\frac{\partial \omega_{si}}{\partial r}
+\right] \\
+&= -\kappa_c \rho \sum_{i=1}^n
+\left[
+(h_{mi}\omega_{mi} - h_{si}\omega_{si})\frac{\partial \phi}{\partial r}
+\right] \\
+&= -\kappa_c \rho \, \Delta h \, \frac{\partial \phi}{\partial r}
+\equiv \Delta h \, \vec{J}_{cm}
+\end{aligned}
+$$
+
+The convective (phase) mixing term can probably be incorporated into the heat flux if we modify the form of $\kappa_h$, or possibly if we decompose the velocities relative to the barycenter differently. Rather than considering one term associated with melt--solid separation and another separate term, both might be wrapped into a single formulation. Combining with the convective heat flux seems most sensible, since these are two terms, opposite in sign for $dS_{\text{liq}}/dr < 0$, that nearly cancel.
+
+The precision issue arises because this cancellation disappears for $dS_{\text{liq}}/dr > 0$, and hence $dS/dr$ is driven to a tiny value.
+
+[^cite-ABE95]: Yutaka Abe, *Basic equations for evolution of partially molten mantle and core*, The Earth's Central Part: Its Structure and Dynamics, 1995.
diff --git a/mkdocs.yml b/mkdocs.yml
index 33ef8e97..ad9d848a 100644
--- a/mkdocs.yml
+++ b/mkdocs.yml
@@ -13,7 +13,9 @@ nav:
       - Installation: How-to/installation.md
 
   - Explanations:
-      - Model overview: Explanations/model.md
+      - Model overview:
+        - Thermodynamics: Explanations/basic_thermodynamics.md
+        - Conservation of chemical species: Explanations/transport.md
 
   - Reference:
       - Publications: Reference/publications.md

From b34af93bd5ca2a993ce69a5368729a14eb3e8c4c Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Fri, 20 Mar 2026 13:30:35 +0100
Subject: [PATCH 12/67] fix reference

---
 docs/refs.bib | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/refs.bib b/docs/refs.bib
index 06fa6b46..85dff414 100644
--- a/docs/refs.bib
+++ b/docs/refs.bib
@@ -20869,7 +20869,7 @@ @Book{DM62
   title     = {Non-Equilibrium Thermodynamics},
   publisher = {North-Holland Publishing Company, Amsterdam},
   year      = {1962},
-  author    = {S. R. {De~Groot} and P. Mazur},
+  author    = {S. R. De Groot and P. Mazur},
 }
 
 @Article{CGH00,

From 9d0baf18fac98533dd3b3c16c4c60b732f12a3ba Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Fri, 20 Mar 2026 13:30:49 +0100
Subject: [PATCH 13/67] Add simple getting started page

---
 docs/getting_started.md | 50 +++++++++++++++++++++++++++++++++++++++++
 1 file changed, 50 insertions(+)
 create mode 100644 docs/getting_started.md

diff --git a/docs/getting_started.md b/docs/getting_started.md
new file mode 100644
index 00000000..08f35c2b
--- /dev/null
+++ b/docs/getting_started.md
@@ -0,0 +1,50 @@
+# Getting started
+
+!!! note "Usage within the PROTEUS framework"
+    SPIDER is most commonly installed and used as integrated into the PROTEUS framework. Understand how to use PROTEUS [here](https://proteus-framework.org/PROTEUS). 
+
+## Quick path
+
+Here is the quickest path to getting started:
+
+1. **Install SPIDER**  
+   Follow the installation steps and download necessary data. <br>
+   → [Installation guide](How-to/installation.md)
+
+2. **Test SPIDER** <br>
+    Test the basic functionality of SPIDER. <br>
+    → [Test guide](How-to/test.md)
+
+---
+
+## What do you want to do?
+
+<div class="grid cards" markdown>
+
+-   :material-download: **Install**
+
+    [Go to installation guide](How-to/installation.md)
+
+
+-   :material-rocket-launch: **Test SPIDER**
+
+    [Go to usage](How-to/test.md)
+
+-   :material-book-open-variant: **Understand the model**
+
+    [Go to model overview](Explanations/basic_thermodynamics.md)
+
+
+-   :material-github: **Contribute / browse code**
+
+    [Go to source code](https://github.com/FormingWorlds/SPIDER)
+
+-   :material-bug: **Raise an issue**
+
+    [Go to issues](https://github.com/FormingWorlds/SPIDER/issues)
+
+-   :material-email: **Get in touch**
+
+    [Go to contact](Community/contact.md)
+
+</div>
\ No newline at end of file

From 2a61836849343486ee9d4d34647b8d861021e9b2 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Fri, 20 Mar 2026 13:45:56 +0100
Subject: [PATCH 14/67] Go back to old proteus-version get_petsc as baseline.
 Do not use this script yet.

---
 tools/get_petsc.sh | 157 ++++++++++++++++++++-------------------------
 1 file changed, 68 insertions(+), 89 deletions(-)

diff --git a/tools/get_petsc.sh b/tools/get_petsc.sh
index bc6f71c1..76f497b4 100644
--- a/tools/get_petsc.sh
+++ b/tools/get_petsc.sh
@@ -1,28 +1,11 @@
 #!/usr/bin/env bash
 # =============================================================================
-# get_petsc.sh — Download, configure, and compile PETSc for SPIDER
+# get_petsc.sh — Download, configure, and compile PETSc for PROTEUS/SPIDER
 # =============================================================================
 #
-# Downloads PETSc 3.24.5 and builds it with sundials2 support.
+# Downloads PETSc 3.19.0 from OSF and builds it with sundials2 support.
 # SPIDER is a pure C code, so C++ and Fortran compilers are disabled.
 #
-# This script lives inside the SPIDER repository:
-#
-#   SPIDER/
-#   ├── tools/
-#   │   └── get_petsc.sh
-#   ├── Makefile
-#   └── ...
-#
-# By default, PETSc is installed into a versioned source directory:
-#
-#   <SPIDER repo>/petsc-3.24.5/
-#
-# An optional first argument may be supplied to choose a different base path:
-#
-#   bash tools/get_petsc.sh           # install into ./petsc-3.24.5/
-#   bash tools/get_petsc.sh /path     # install into /path/petsc-3.24.5/
-#
 # Supported platforms:
 #   - macOS 10.15 (Catalina) and later, Intel and Apple Silicon
 #   - Linux (Ubuntu, Debian, Fedora/RHEL, HPC clusters)
@@ -30,23 +13,26 @@
 # Prerequisites:
 #   macOS:  brew install gcc open-mpi
 #           xcode-select --install
-#   Ubuntu: sudo apt install build-essential libopenmpi-dev tar curl
+#   Ubuntu: sudo apt install build-essential libopenmpi-dev
 #   Fedora: sudo dnf install gcc openmpi openmpi-devel lapack lapack-devel \
-#               lapack-static f2c f2c-libs tar curl
+#               lapack-static f2c f2c-libs
+#
+# Usage:
+#   ./tools/get_petsc.sh           # install into ./petsc/
+#   ./tools/get_petsc.sh /path     # install into /path/petsc/
 #
 # Environment after completion:
-#   PETSC_DIR  = <install path>/petsc-3.24.5
+#   PETSC_DIR  = <install path>/petsc
 #   PETSC_ARCH = arch-{linux,darwin}-c-opt
 #
 # =============================================================================
 
-set -Eeuo pipefail
-
-petsc_version="3.24.5"
+set -e
 
 # -----------------------------------------------------------------------------
 # Portable realpath: macOS <13 (Catalina through Monterey) does not ship
-# GNU coreutils realpath. Fall back to python3, which is commonly available.
+# GNU coreutils realpath. Fall back to python3, which is always available
+# in PROTEUS's conda environment.
 # -----------------------------------------------------------------------------
 portable_realpath() {
     if command -v realpath >/dev/null 2>&1; then
@@ -74,30 +60,32 @@ on_error() {
     case "$current_step" in
         *"Download"*)
             echo "   - Check your internet connection"
-            echo "   - Verify the PETSc URL is accessible: $url"
-            echo "   - Try downloading manually: curl -LsS -o petsc.tar.gz $url"
+            echo "   - Verify the OSF URL is accessible: $url"
+            echo "   - Try downloading manually: curl -LsS $url > petsc.zip"
             ;;
         *"Decompress"*)
             echo "   - The downloaded archive may be corrupted"
-            echo "   - Delete any previous petsc-* source directory and re-run this script"
+            echo "   - Delete petsc/ and re-run this script"
             ;;
         *"Configure"*)
-            echo "   - Check PETSc configure output above for details"
+            echo "   - Check petsc/configure.log for details"
             echo "   - On macOS: ensure Xcode CLI tools are installed (xcode-select --install)"
             echo "   - Verify MPI is installed (mpicc --version)"
+            echo "   - See PROTEUS docs/troubleshooting.md for platform-specific fixes"
             ;;
         *"Build"*)
-            echo "   - Check PETSc build output above for compiler errors"
+            echo "   - Check petsc/make.log for compiler errors"
             echo "   - Ensure your C compiler is working (mpicc --version)"
             echo "   - On macOS: verify SDKROOT is set (xcrun --show-sdk-path)"
             ;;
         *"Test"*)
             echo "   - PETSc built but tests failed"
-            echo "   - Check the test output above for details"
+            echo "   - Check petsc/make.log for details"
             echo "   - On macOS: check /etc/hosts for localhost entry"
+            echo "     (see docs/troubleshooting.md: PETSc tests error)"
             ;;
         *)
-            echo "   - Review the output above for the failing command"
+            echo "   - See docs/troubleshooting.md for platform-specific advice"
             ;;
     esac
     echo "========================================"
@@ -119,55 +107,44 @@ else
 fi
 
 # -----------------------------------------------------------------------------
-# 2. Determine SPIDER repo root and set up working directory
+# 2. Set up working directory
 # -----------------------------------------------------------------------------
 current_step="Setting up working directory"
 
-# Derive the repo root from this script's location (tools/get_petsc.sh).
-# This avoids dependence on the caller's current working directory.
-script_dir="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
-repo_root="$(dirname "$script_dir")"
-
-# Default: install PETSc into <repo_root>/petsc-<version>/.
-# Optional argument: install into <arg>/petsc-<version>/.
-if [[ $# -ge 1 ]]; then
+# Default: ./petsc/ relative to current directory; override via first argument.
+# When called from data.py:get_petsc(), the full path is passed as $1.
+if [[ -n "$1" ]]; then
     mkdir -p "$1"
-    install_base="$(portable_realpath "$1")"
+    workpath=$(portable_realpath "$1")
 else
-    install_base="$repo_root"
+    mkdir -p petsc
+    workpath=$(portable_realpath petsc)
 fi
 
+export PETSC_DIR="$workpath"
+echo "PETSC_DIR  = $PETSC_DIR"
 echo "PETSC_ARCH = $PETSC_ARCH"
 
+# Clean previous installation
+rm -rf "$workpath"
+mkdir "$workpath"
+
 # -----------------------------------------------------------------------------
-# 3. Download PETSc release tarball
+# 3. Download PETSc 3.19.0 from OSF
 # -----------------------------------------------------------------------------
-current_step="Downloading PETSc release tarball"
+current_step="Downloading PETSc archive from OSF"
 
-archive="$install_base/petsc-${petsc_version}.tar.gz"
-srcdir="$install_base/petsc-${petsc_version}"
-url="https://web.cels.anl.gov/projects/petsc/download/release-snapshots/petsc-${petsc_version}.tar.gz"
-
-echo "Downloading PETSc ${petsc_version} release tarball..."
-echo "    $url -> $archive"
-
-rm -f "$archive"
-rm -rf "$srcdir"
-
-curl -LsS "$url" -o "$archive"
+zipfile="$workpath/petsc.zip"
+url="https://osf.io/download/p5vxq/"
+echo "Downloading PETSc archive from OSF..."
+echo "    $url -> $zipfile"
+sleep 1
+curl -LsS "$url" > "$zipfile"
 
 current_step="Decompressing PETSc archive"
 echo "Decompressing..."
-tar -xzf "$archive" -C "$install_base"
-rm -f "$archive"
-
-# PETSc release tarballs extract into a versioned source directory.
-# Use that extracted directory as PETSC_DIR.
-workpath="$srcdir"
-export PETSC_DIR="$workpath"
-
-echo "PETSC_DIR  = $PETSC_DIR"
-echo "PETSC_ARCH = $PETSC_ARCH"
+unzip -qq "$zipfile" -d "$workpath"
+rm "$zipfile"
 
 # -----------------------------------------------------------------------------
 # 4. Determine platform-specific configure flags
@@ -184,19 +161,19 @@ cflags=""
 # ---- Linux special cases ----------------------------------------------------
 if [[ "$OSTYPE" == "linux"* ]]; then
 
-    host="$(hostname -f 2>/dev/null || hostname)"
+    host=$(hostname -f 2>/dev/null)
 
     # Snellius HPC cluster: use the cluster's MPI (loaded via module)
     if [[ "$host" == *"snellius"* ]]; then
         echo "    Detected Snellius cluster — using system MPI"
         mpi_flag=""
 
-    # Habrok cluster: keep default behavior and download both MPI and BLAS/LAPACK.
     elif [[ "$host" == *"hpc.rug.nl" ]]; then
-        echo "    Detected Habrok cluster — downloading BLAS and MPI"
+        echo "    Detected Habrok cluster - downloading BLAS and MPI"
 
-    # Fedora / RHEL / Rocky: system packages often provide MPI and BLAS/LAPACK.
-    # Only skip MPI download if mpicc is actually available on PATH.
+    # Fedora / RHEL / Rocky: system packages may provide MPI and BLAS/LAPACK.
+    # Only skip downloads if the tools are actually on PATH (some RHEL systems
+    # install MPI via RPM but require "module load" to make mpicc visible).
     elif [[ -f "/etc/fedora-release" || -f "/etc/redhat-release" ]]; then
         echo "    Detected Fedora/RHEL"
         if command -v mpicc >/dev/null 2>&1; then
@@ -206,19 +183,20 @@ if [[ "$OSTYPE" == "linux"* ]]; then
             echo "    mpicc not in PATH — will download MPICH"
         fi
         blas_flag=""
-
-        # RHEL/Rocky toolchains may enable warnings that break sundials2 or
-        # PETSc configure tests. Suppress the problematic ones.
+        # RHEL 9+ / Rocky 9+ GCC enables -Werror=format-security by default,
+        # which breaks sundials 2.5. LTO type-mismatch warnings also cause
+        # PETSc's library probe to fail. Suppress both.
         cflags="-fPIC -Wno-error=format-security -Wno-lto-type-mismatch -Wno-stringop-overflow"
 
-    # Generic Linux: if mpicc is available, prefer system MPI over download.
-    elif command -v mpicc >/dev/null 2>&1; then
+
+    # Generic Linux: if mpicc is available, prefer system MPI over download
+    elif [[ -n "$mpi_flag" ]] && command -v mpicc >/dev/null 2>&1; then
         echo "    Found system MPI ($(which mpicc)) — skipping mpich download"
         mpi_flag=""
     fi
 fi
 
-# ---- macOS ------------------------------------------------------------------
+# ---- macOS -------------------------------------------------------------------
 if [[ "$OSTYPE" == "darwin"* ]]; then
 
     # Verify Xcode Command Line Tools are installed (provides system headers)
@@ -231,7 +209,7 @@ if [[ "$OSTYPE" == "darwin"* ]]; then
     # Set SDKROOT so the compiler can find macOS system headers.
     # Required on Catalina+ where headers are no longer in /usr/include.
     export SDKROOT
-    SDKROOT="$(xcrun --show-sdk-path)"
+    SDKROOT=$(xcrun --show-sdk-path)
     echo "    SDKROOT = $SDKROOT"
 
     # Use Homebrew's MPI if available (both Intel and Apple Silicon paths)
@@ -241,13 +219,13 @@ if [[ "$OSTYPE" == "darwin"* ]]; then
     else
         echo "WARNING: mpicc not found. Install MPI via Homebrew:"
         echo "    brew install open-mpi"
-        echo "Falling back to --download-mpich"
+        echo "Falling back to --download-mpich (may fail on Apple Silicon)"
     fi
 
     # macOS provides Accelerate framework with BLAS/LAPACK; no download needed
     blas_flag=""
 
-    # Suppress deprecated linker warnings that can break PETSc configure checks.
+    # Suppress deprecated linker warnings that break PETSc configure checks.
     # macOS 13+ / Xcode 15+ deprecated -bind_at_load and -multiply_defined;
     # macOS 26+ / clang 17+ treats these warnings as errors in PETSc's
     # configure runtime tests (checkStdC). The -Wl,-w flag suppresses all
@@ -260,7 +238,7 @@ if [[ "$OSTYPE" == "darwin"* ]]; then
     else
         default_brew_prefix="/usr/local"
     fi
-    brew_prefix="$(brew --prefix 2>/dev/null || echo "$default_brew_prefix")"
+    brew_prefix=$(brew --prefix 2>/dev/null || echo "$default_brew_prefix")
     ldflags="-L${brew_prefix}/lib -Wl,-w"
 fi
 
@@ -276,19 +254,20 @@ fi
 # -----------------------------------------------------------------------------
 # Key flags:
 #   --with-fc=0   : disable Fortran (SPIDER does not use Fortran)
-#   --with-cxx=0  : disable C++ (SPIDER is pure C)
+#   --with-cxx=0  : disable C++ (SPIDER is pure C; also avoids clang 17+
+#                    errors in PETSc 3.19's CUDA/CUPM template headers)
 #   --download-sundials2 : required by SPIDER for ODE integration
 #   --COPTFLAGS   : optimization flags for the C compiler
 current_step="Configuring PETSc (./configure)"
 
 echo ""
 echo "Configuring PETSc..."
-echo "    MPI:     ${mpi_flag:-system}"
-echo "    BLAS:    ${blas_flag:-system}"
-echo "    CFLAGS:  ${cflags:-<none>}"
+echo "    MPI:    ${mpi_flag:-system}"
+echo "    BLAS:   ${blas_flag:-system}"
+echo "    CFLAGS: ${cflags:-<none>}"
 echo "    LDFLAGS: ${ldflags:-<none>}"
 
-olddir="$(pwd)"
+olddir=$(pwd)
 cd "$workpath"
 
 ./configure \
@@ -312,7 +291,7 @@ ncpu=4
 
 echo ""
 echo "Building PETSc with $ncpu CPUs..."
-make PETSC_DIR="$PETSC_DIR" PETSC_ARCH="$PETSC_ARCH" -j "$ncpu" all
+make PETSC_DIR="$PETSC_DIR" PETSC_ARCH="$PETSC_ARCH" -j $ncpu all
 
 # -----------------------------------------------------------------------------
 # 7. Run PETSc self-tests
@@ -339,4 +318,4 @@ echo " Add these to your shell config if you"
 echo " need to rebuild SPIDER manually:"
 echo "   export PETSC_DIR=$PETSC_DIR"
 echo "   export PETSC_ARCH=$PETSC_ARCH"
-echo "========================================"
\ No newline at end of file
+echo "========================================"

From 66055a4bfdd371bb47266f31541cc644be3ba862 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Fri, 20 Mar 2026 13:51:46 +0100
Subject: [PATCH 15/67] add new get_spider.sh script to replace
 install_spider.sh, but from already cloned SPIDER. needs testing.

---
 tools/get_spider.sh | 300 ++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 300 insertions(+)
 create mode 100644 tools/get_spider.sh

diff --git a/tools/get_spider.sh b/tools/get_spider.sh
new file mode 100644
index 00000000..445671e1
--- /dev/null
+++ b/tools/get_spider.sh
@@ -0,0 +1,300 @@
+#!/usr/bin/env bash
+# =============================================================================
+# get_spider.sh — Build SPIDER from an already-cloned checkout
+# =============================================================================
+#
+# Builds the SPIDER interior evolution model against a local PETSc
+# installation. PETSc is installed automatically first if it is missing.
+#
+# SPIDER is a pure C code that uses PETSc for numerics and sundials2 for
+# ODE integration. The Makefile includes PETSc's build rules, so PETSC_DIR
+# and PETSC_ARCH must be set correctly.
+#
+# Supported platforms:
+#   - macOS 10.15 (Catalina) and later, Intel and Apple Silicon
+#   - Linux (Ubuntu, Debian, Fedora/RHEL, HPC clusters)
+#
+# Supported repository layouts:
+#   - Standalone clone: <something>/SPIDER/tools/get_spider.sh
+#       -> PETSc defaults to <something>/SPIDER/petsc/
+#   - Nested clone:     <something>/PROTEUS/SPIDER/tools/get_spider.sh
+#       -> PETSc defaults to <something>/PROTEUS/petsc/
+#
+# Prerequisites:
+#   - A cloned SPIDER repository (this script builds the current checkout)
+#   - C compiler accessible via MPI wrapper (mpicc), or PETSc's MPICH download
+#   - make
+#
+# Usage:
+#   ./tools/get_spider.sh                    # build the current checkout in place
+#   ./tools/get_spider.sh /path/to/SPIDER    # build a different cloned checkout
+#
+# The script is suitable for standalone SPIDER installs, and still behaves
+# nicely inside a PROTEUS/SPIDER checkout by installing PETSc in PROTEUS/petsc.
+#
+# =============================================================================
+
+set -e
+
+# -----------------------------------------------------------------------------
+# Portable path helpers: macOS <13 (Catalina through Monterey) does not ship
+# GNU coreutils realpath. Fall back to python3.
+# -----------------------------------------------------------------------------
+portable_realpath() {
+    if command -v realpath >/dev/null 2>&1; then
+        realpath "$1"
+    else
+        python3 -c "import os,sys; print(os.path.realpath(sys.argv[1]))" "$1"
+    fi
+}
+
+portable_abspath() {
+    python3 -c "import os,sys; print(os.path.abspath(sys.argv[1]))" "$1"
+}
+
+# -----------------------------------------------------------------------------
+# Repository layout helpers
+# -----------------------------------------------------------------------------
+default_petsc_path_for_repo() {
+    local repo_root="$1"
+    local parent_root
+
+    parent_root="$(dirname "$repo_root")"
+
+    # If this checkout lives at PROTEUS/SPIDER, prefer PROTEUS/petsc so that
+    # PETSc is shared with the wider PROTEUS tree.
+    if [[ "$(basename "$repo_root")" == "SPIDER" ]] && [[ "$(basename "$parent_root")" == "PROTEUS" ]]; then
+        printf '%s/petsc\n' "$parent_root"
+    else
+        printf '%s/petsc\n' "$repo_root"
+    fi
+}
+
+petsc_built_ok() {
+    local petsc_dir="$1"
+    local petsc_arch="$2"
+    local petsc_lib_dir petsc_conf_dir f
+
+    [[ -d "$petsc_dir" ]] || return 1
+
+    petsc_lib_dir="$petsc_dir/$petsc_arch/lib"
+    petsc_conf_dir="$petsc_dir/lib/petsc/conf"
+
+    for f in "$petsc_lib_dir"/libpetsc.*; do
+        [[ -f "$f" ]] || continue
+        [[ -f "$petsc_conf_dir/variables" ]] || return 1
+        [[ -f "$petsc_conf_dir/rules" ]] || return 1
+        return 0
+    done
+
+    return 1
+}
+
+# -----------------------------------------------------------------------------
+# Error handling: report which step failed on any non-zero exit
+# -----------------------------------------------------------------------------
+current_step="initialising"
+on_error() {
+    local rc=$?  # must be first line — captures the failing command's exit code
+    echo ""
+    echo "========================================"
+    echo " ERROR: SPIDER installation failed"
+    echo ""
+    echo " Step that failed: $current_step"
+    echo " Command:          $BASH_COMMAND"
+    echo " Exit code:        $rc"
+    echo ""
+    echo " Troubleshooting:"
+    case "$current_step" in
+        *"PETSc"*)
+            echo "   - Check the PETSc installer output above for errors"
+            echo "   - Try running ./tools/get_petsc.sh manually first"
+            ;;
+        *"Building"*)
+            echo "   - Check the compiler output above for errors"
+            echo "   - Verify mpicc is working: mpicc --version"
+            echo "   - Verify PETSc is intact: ls \$PETSC_DIR/\$PETSC_ARCH/lib/libpetsc.*"
+            echo "   - On macOS: ensure SDKROOT is set (xcrun --show-sdk-path)"
+            ;;
+        *"Verif"*)
+            echo "   - The build completed without make errors but no binary was produced"
+            echo "   - This usually indicates a linker failure that was suppressed"
+            echo "   - Try rebuilding with verbose output: make V=1"
+            ;;
+        *)
+            echo "   - See your platform-specific troubleshooting notes"
+            ;;
+    esac
+    echo ""
+    echo " PETSc environment used:"
+    echo "   PETSC_DIR  = ${PETSC_DIR:-<not set>}"
+    echo "   PETSC_ARCH = ${PETSC_ARCH:-<not set>}"
+    echo "========================================"
+}
+trap on_error ERR
+
+# -----------------------------------------------------------------------------
+# 1. Detect platform and set PETSC_ARCH
+# -----------------------------------------------------------------------------
+current_step="Detecting platform"
+
+if [[ "$OSTYPE" == linux* ]]; then
+    PETSC_ARCH=arch-linux-c-opt
+elif [[ "$OSTYPE" == darwin* ]]; then
+    PETSC_ARCH=arch-darwin-c-opt
+else
+    echo "ERROR: Unsupported OS type '$OSTYPE'. Only Linux and macOS are supported."
+    exit 1
+fi
+
+# -----------------------------------------------------------------------------
+# 2. Locate SPIDER checkout to build
+# -----------------------------------------------------------------------------
+current_step="Locating SPIDER checkout"
+
+# Derive the current repository root from this script's location.
+script_dir="$(cd "$(dirname "$0")" && pwd)"
+default_repo_root="$(dirname "$script_dir")"
+
+# Default build target is the current checkout; override via first argument.
+if [[ -n "${1:-}" ]]; then
+    workpath="$(portable_abspath "$1")"
+else
+    workpath="$default_repo_root"
+fi
+
+if [[ ! -d "$workpath" ]]; then
+    echo "ERROR: SPIDER directory not found at $workpath."
+    exit 1
+fi
+
+if [[ ! -f "$workpath/Makefile" ]]; then
+    echo "ERROR: No Makefile found in $workpath."
+    echo "Expected an already-cloned SPIDER checkout."
+    exit 1
+fi
+
+if [[ ! -x "$workpath/tools/get_petsc.sh" ]]; then
+    echo "ERROR: Could not find executable PETSc installer at $workpath/tools/get_petsc.sh."
+    echo "Ensure this script lives inside the SPIDER checkout."
+    exit 1
+fi
+
+workpath="$(portable_realpath "$workpath")"
+
+# -----------------------------------------------------------------------------
+# 3. Locate or bootstrap PETSc installation
+# -----------------------------------------------------------------------------
+current_step="Validating PETSc installation"
+
+# Honour PETSC_DIR if the user already exported it; otherwise derive a sensible
+# default from the repository layout.
+if [[ -n "${PETSC_DIR:-}" ]]; then
+    petsc_path="$PETSC_DIR"
+else
+    petsc_path="$(default_petsc_path_for_repo "$workpath")"
+fi
+
+# If PETSc is missing or incomplete, install it automatically first.
+if ! petsc_built_ok "$petsc_path" "$PETSC_ARCH"; then
+    current_step="Installing PETSc via tools/get_petsc.sh"
+    echo "PETSc not found (or incomplete) at $petsc_path"
+    echo "Bootstrapping PETSc first..."
+    "$workpath/tools/get_petsc.sh" "$petsc_path"
+    current_step="Validating PETSc installation"
+fi
+
+if ! petsc_built_ok "$petsc_path" "$PETSC_ARCH"; then
+    echo "ERROR: PETSc library/configuration files not found after installation."
+    echo "Checked: $petsc_path"
+    exit 1
+fi
+
+export PETSC_DIR="$(portable_realpath "$petsc_path")"
+export PETSC_ARCH
+
+echo "PETSC_DIR  = $PETSC_DIR"
+echo "PETSC_ARCH = $PETSC_ARCH"
+
+# -----------------------------------------------------------------------------
+# 4. macOS-specific environment setup
+# -----------------------------------------------------------------------------
+if [[ "$OSTYPE" == darwin* ]]; then
+    # Set SDKROOT so the compiler can find macOS system headers.
+    # Required on Catalina+ where headers are no longer in /usr/include.
+    if command -v xcrun >/dev/null 2>&1; then
+        export SDKROOT
+        SDKROOT=$(xcrun --show-sdk-path)
+        echo "SDKROOT    = $SDKROOT"
+    fi
+fi
+
+# -----------------------------------------------------------------------------
+# 5. Verify build tools are available
+# -----------------------------------------------------------------------------
+current_step="Verifying build tools"
+
+for cmd in python3 make; do
+    if ! command -v "$cmd" >/dev/null 2>&1; then
+        echo "ERROR: Required command '$cmd' not found in PATH."
+        exit 1
+    fi
+done
+
+if ! command -v mpicc >/dev/null 2>&1; then
+    echo "WARNING: mpicc not found in PATH."
+    echo "         This is fine if PETSc was built with downloaded MPICH and the"
+    echo "         wrapper is available through PETSc's build rules during make."
+fi
+
+# -----------------------------------------------------------------------------
+# 6. Build SPIDER
+# -----------------------------------------------------------------------------
+current_step="Building SPIDER (make)"
+
+# Determine number of parallel jobs.
+# Uses nproc (Linux) or sysctl (macOS) to detect available CPU cores.
+if command -v nproc >/dev/null 2>&1; then
+    njobs=$(nproc)
+elif command -v sysctl >/dev/null 2>&1; then
+    njobs=$(sysctl -n hw.ncpu)
+else
+    njobs=2
+fi
+
+echo ""
+echo "Building SPIDER in $workpath ($njobs parallel jobs)..."
+olddir=$(pwd)
+cd "$workpath"
+
+make -j "$njobs"
+
+# -----------------------------------------------------------------------------
+# 7. Verify the build produced the SPIDER binary
+# -----------------------------------------------------------------------------
+current_step="Verifying SPIDER binary"
+
+if [[ ! -x "$workpath/spider" ]]; then
+    echo "ERROR: SPIDER binary not found after build."
+    echo "Check the build output above for compilation errors."
+    cd "$olddir"
+    exit 1
+fi
+
+spider_version=$("$workpath/spider" --help 2>&1 | head -1 || true)
+echo ""
+echo "Build successful: $spider_version"
+
+# -----------------------------------------------------------------------------
+# 8. Done
+# -----------------------------------------------------------------------------
+cd "$olddir"
+
+echo ""
+echo "========================================"
+echo " SPIDER installation complete."
+echo ""
+echo " Binary: $(portable_realpath "$workpath/spider")"
+echo " PETSC_DIR  = $PETSC_DIR"
+echo " PETSC_ARCH = $PETSC_ARCH"
+echo "========================================"

From f646dbbf774e5b03adb87624fcaa0a7f47340815 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Fri, 20 Mar 2026 14:41:53 +0100
Subject: [PATCH 16/67] add first new version of installation docs

---
 docs/How-to/installation.md | 248 ++++++++++--------------------------
 1 file changed, 67 insertions(+), 181 deletions(-)

diff --git a/docs/How-to/installation.md b/docs/How-to/installation.md
index c60cacca..94aea4e1 100644
--- a/docs/How-to/installation.md
+++ b/docs/How-to/installation.md
@@ -1,233 +1,119 @@
 # SPIDER: installation
 
 !!! note
-    The standard way of installing this version of SPIDER is within the PROTEUS Framework, as described in the [PROTEUS installation guide](https://proteus-framework.org/PROTEUS/installation.html#11-setup-spider-interior-evolution-model). 
+    The standard way of installing this version of SPIDER is within the PROTEUS Framework, as described in the [PROTEUS installation guide](https://proteus-framework.org/PROTEUS/installation.html#11-setup-spider-interior-evolution-model).
 
-## 1. Quick Installation
+## Quick installation
 
-Here we provide a short installation guide to get you up and running with SPIDER.  First, we install PETSc which provides the solver library and then we install SPIDER.  Finally, we can (optionally) install a [test harness](https://github.com/sciath/sciath).
+Here we provide a short installation guide to get you up and running with SPIDER.
 
-1. Test you have a valid C compiler installed by running the following command in a terminal window (install a C compiler if this command fails):
+The recommended workflow is:
 
-    ```
-    echo '#include<stdio.h>' > t.c && echo 'int main(){printf("It seems to work!\n");}' >> t.c && gcc t.c && ./a.out && rm -f t.c a.out
-    ```
-
-2. If you are already a user of PETSc, comment out any existing references to `PETSC_DIR` and `PETSC_ARCH` in your`.profile`, `.bash_profile`,`.bashrc`, etc. and clear these variables from your current terminal session.
-
-
-3. Download PETSc.  Use this specific version as given below if interested in reproducing previous results, though any version of PETSc greater than or equal to 3.17 is expected to work just as well.
+1. Set up a Conda environment
+2. Clone SPIDER
+3. Run the installer from inside the SPIDER checkout
+4. The installer will automatically install PETSc first if it is missing
+5. Then it will build SPIDER against that PETSc installation
 
-    ```
-    cd /somewhere/to/install
-    git clone https://gitlab.com/petsc/petsc -b main petsc-double
-    cd petsc-double
-    git checkout 63b725033a15f75ded7183cf5f88ec748e60783b
-    ```
-4. Configure PETSc:
+!!! info "Are you in PROTEUS?"
+    When SPIDER is located at `PROTEUS/SPIDER`, PETSc is installed automatically into `PROTEUS/petsc`. When SPIDER is cloned standalone, PETSc is installed automatically into `SPIDER/petsc`.
 
-    ```
-    ./configure --with-debugging=0 --with-fc=0 --with-cxx=0 --with-cc=gcc --download-sundials2 --download-mpich --COPTFLAGS="-g -O3" --CXXOPTFLAGS="-g -O3"
-    ```
+### 0. Prerequisites
 
-5. Follow the terminal instructions to complete the installation of PETSc.  You can copy-paste the commands returned to you in the terminal window.  Make note of `PETSC_DIR` and `PETSC_ARCH`, which are also reported in the terminal window.
+You need:
 
-6. In your environment, set `PETSC_DIR` and `PETSC_ARCH` to the PETSc installation.  `PETSC_ARCH` will look something like arch-xxx-yyy (e.g. arch-darwin-c-opt).  This completes the setup of PETSc:
+- a working C compiler;
+- `make`;
+- `git`;
+- MPI compiler wrappers available via `mpicc`, or permission for PETSc to download MPICH automatically.
 
-    ```
-    export PETSC_DIR=/somewhere/to/install/petsc-double
-    export PETSC_ARCH=arch-xxx-yyy
-    ```
+A basic test to ensure you have a working compiler is:
 
-7. Now download SPIDER:
+```bash
+echo '#include<stdio.h>' > t.c && echo 'int main(){printf("It seems to work!\n");}' >> t.c && gcc t.c && ./a.out && rm -f t.c a.out
+```
 
-    ```
-    cd /somewhere/to/install
-    git clone https://github.com/FormingWorlds/SPIDER.git
-    cd SPIDER
-    ```
+To ensure you have everything installed, run:
 
-8. Make SPIDER:
+=== "Ubuntu / Debian"
 
+    ```bash
+    sudo apt install build-essential git libopenmpi-dev
     ```
-    make clean
-    make -j
-    ```
-
-    SPIDER is now installed and you can in principle skip to *Running a Model* below.  However, you are advised to install the test harness as follows:
 
-9. [Optional] Get SciATH (Scientific Application Test Harness), which is a Python module:
+=== "Fedora / RHEL"
 
-    ```
-    cd /somewhere/to/install
-    git clone https://github.com/sciath/sciath -b dev
+    ```bash
+    sudo dnf install gcc git openmpi openmpi-devel lapack lapack-devel lapack-static f2c f2c-libs
     ```
 
-10. [Requires SciATH] Add the resulting module to your Python path (for example):
+=== "macOS (Homebrew)"
 
-    ```
-    export PYTHONPATH=$PYTHONPATH:$PWD/sciath
+    ```zsh
+    brew install gcc open-mpi
+    xcode-select --install
     ```
 
-11. [Requires SciATH] Now return to the root SPIDER directory and test basic functionality:
+!!! note "HPC clusters"
 
-    ```
-    make test
-    ```
+    On HPC clusters you usually **do not have sudo access**. In that case:
 
-12. [Requires SciATH] You can also run all available tests by navigating to the `tests/` directory and running:
+    1. Load any compiler / MPI modules provided by your cluster, for example:
 
+    ```bash
+    module avail
+    module load gcc
+    module load openmpi
     ```
-    python -m sciath tests.yml
-    ```
-
-You should now be ready to use the code.  Proceed to *Running a Model* to learn how to run a basic model and use SPIDER options files.
-
-## 2. Detailed Installation
 
-The following section provides more general information about the installation process, and in particular provides the steps for installing SPIDER with support for quadruple precision calculations.
+### 1. Create a Conda environment [optional]
 
-Installation of SPIDER and its dependencies requires:
+If you use Conda, it is recommended to build and run SPIDER inside a dedicated environment. This keeps the Python dependencies for SPIDER and optional tools such as SciATH separate from your base environment.
 
-1. A working C compiler
-2. Build dependencies (double or quadruple precision)
-3. Build SPIDER
+Create and activate a Python 3.12 environment:
 
-#### 2.1 C Compiler
+```bash
+conda create -n spider python=3.12
+conda activate spider
+``` 
 
-Any C compiler can be used if you want to build SPIDER for double precision calculations.  However, for quadruple precision calculations you will need a GCC compiler.  Unfortunately on a Mac, "`gcc`" is a wrapper for the default Apple compiler ("`clang`") which is not actually a GCC compiler package and hence does not support quadruple precision math.  Particularly for Mac OSX you may choose to install GCC to support both double and quadruple precision calculations using a single compiler.
+!!! Note
+    This Conda environment manages Python packages only. SPIDER itself is compiled with make, and PETSc is built by `./tools/get_spider.sh`.
 
-A basic test to ensure you have a working compiler is (note you can swap out "`gcc`" for another compiler binary name):
+### 2. Clone SPIDER
 
+```bash
+cd /somewhere/to/install
+git clone https://github.com/FormingWorlds/SPIDER.git
+cd SPIDER
 ```
-echo '#include<stdio.h>' > t.c && echo 'int main(){printf("It seems to work!\n");}' >> t.c && gcc t.c && ./a.out && rm -f t.c a.out
-```
-
-For Mac OSX, the easiest way to install GCC is from <http://hpc.sourceforge.net>
 
-If you use MacPorts, Homebrew, or apt, these can also be used to install GCC.  *Unfortunately, the GCC compiler from Macports seems to be frequently broken*.  Nevertheless, for example, using MacPorts:
+### 3. Run the installer
 
+```bash
+./tools/get_spider.sh
 ```
-sudo port install gcc8
-```
-
-This will install a set of GCC binaries, typically in "`/opt/local/bin`".  The C compiler (for GCC8) will be called "`gcc-mp-8"` where the mp is obviously clarifying that it was installed by MacPorts.
-Now on a Mac, you will usually access the default Apple compiler ("`clang`") using "`gcc`", but you can easily access the MacPorts GCC you just installed by using "`gcc-mp-8`" instead.  *So when you are installing the software in the next sections, just use "`gcc-mp-8`" instead of "`gcc`" when you are asked to specify the C compiler.*
 
-You can check the version of your compiler (for example):
+If the installation succeeds, the SPIDER executable will be available at:
 
-```
-gcc --version
-gcc-mp-8 --version
+```bash
+./spider
 ```
 
-If you see a message about "Apple LLVM" then your compiler will not support quadruple precision.  You can also test with this command (replace `gcc` by `gcc-mp-8` to test the MacPorts compiler):
+The PETSc environment used for the build will be reported by the installer, for example:
 
 ```
-echo '#include<stdio.h>' > t.c && echo '#include<quadmath.h>' >> t.c && echo 'int main(){printf("It seems to work!\n");}' >> t.c && gcc t.c && ./a.out && rm -f t.c a.out
+PETSC_DIR=/somewhere/to/install/petsc
+PETSC_ARCH=arch-xxx-yyy
 ```
+!!! info "PETSc environment"
+    `./tools/get_spider.sh` sets `PETSC_DIR` and `PETSC_ARCH` automatically for installation. You only need to export them yourself if you want to rebuild or test SPIDER manually in a new shell session, like this:
 
-#### 2.2 Build Dependencies (Quadruple Precision)
-
-**For double precision, you can follow *Quick Installation* to install PETSc, which will also install SUNDIALs.**
-
-Before you begin, comment out any existing references to `PETSC_DIR` and `PETSC_ARCH` in your
-`.profile`, `.bash_profile`,`.bashrc`, etc. and clear these variables from your current terminal session.
-
-For quadruple precision, you must install SUNDIALS independently of PETSc, since we use a modified version of SUNDIALS to support quadruple precision.
-
-#### 2.2.1 Install SUNDIALS with quadruple precision
-
-1. Clone this specific, modified version of SUNDIALS from the Git repository:
-
-    ```
-    cd /somewhere/to/install
-    mkdir src
-    git clone https://bitbucket.org/psanan/sundials-quad src
-    ```
-
-2. Make sure that you have CMake available by typing `cmake --version`.  If this fails, then install CMake from your package manager (homebrew, macports, apt,..) or by following [the instructions from CMake](https://cmake.org/download).  Note: it is necessary to comment out the `cmake_policy(SET CMP0042 NEW)` in `src/CMakeLists.txt` if you are using an old version of CMake.
-
-    ```
-    sudo port install cmake           # MacPorts
-    brew install cmake                # Homebrew
-    sudo apt-get install cmake        # apt
-    ```
-
-3. Configure, build, and install SUNDIALS:
-
-    ```
-    mkdir install build
-    cd build
-    cmake ../src
-    ccmake .            # with apt you may need to install this separately
-    ```
-
-4.  Use the `ccmake` interface to set values similar to those below.
-Make sure you type "c" to configure once you have entered these values, then "g" to generate and exit.
-Note: specify the same C compiler you used to install PETSc (probably `gcc`):
-
-    ```
-    CMAKE_C_COMPILER: gcc
-    CMAKE_INSTALL_PREFIX: ../install
-    EXAMPLES_INSTALL_PATH: ../install/examples
-    SUNDIALS_PRECISION: quadruple
-    ```
-
-5. Make and install:
-
-    ```
-    make && make install
-    ```
-
-#### 2.2.2 Install PETSc with quadruple precision
-
-
-6. Download PETSc.  Use this specific version as given below if interested in reproducing previous results, though any version of PETSc greater than or equal to 3.17 is expected to work just as well.
-
-    ```
-    cd /somewhere/to/install
-    git clone https://gitlab.com/petsc/petsc -b main petsc-quad
-    cd petsc-quad
-    git checkout 63b725033a15f75ded7183cf5f88ec748e60783b
-    ```
-
-7. Configure PETSc using the following command.  Crucially, in the next step we point PETSc to the quadruple precision installation of SUNDIALS that we just created (change `/somewhere/to/install` to the place that you installed SUNDIALS):
-
-    ```
-    ./configure --with-debugging=0 --with-fc=0 --with-cxx=0 --with-cc=gcc --with-precision=__float128 --with-sundials=1 --with-sundials-dir=/somewhere/to/install/sundials-quad/install --download-mpich --download-f2cblaslapack --COPTFLAGS="-g -O3" --CXXOPTFLAGS="-g -O3"
-    ```
-
-8. Follow the terminal instructions to complete the installation of PETSc.  You can copy-paste the commands returned to you in the terminal window.  Make note of `PETSC_DIR` and `PETSC_ARCH`, which are also reported in the terminal window.
-
-9. In your environment, set `PETSC_DIR` and `PETSC_ARCH` to the PETSc installation.  `PETSC_ARCH` will look something like arch-xxx-yyy (e.g. arch-darwin-c-opt).  This completes the setup of PETSc:
-
-    ```
-    export PETSC_DIR=/somewhere/to/install/petsc-quad
+    ```bash
+    export PETSC_DIR=/somewhere/to/install/petsc
     export PETSC_ARCH=arch-xxx-yyy
     ```
 
-#### 2.2.3 Install SPIDER
-
-10. Now download SPIDER:
-
-    ```
-    cd /somewhere/to/install
-    git clone https://github.com/FormingWorlds/SPIDER.git
-    cd SPIDER
-    ```
-
-11. Make SPIDER:
-
-    ```
-    make clean
-    make -j
-    ```
-
-12. Test basic functionality:
 
-    ```
-    make test
-    ```
+## Installation with quadruple precision
 
-You should now be ready to use the code!
\ No newline at end of file

From aa8dad5b50f47803789b1c14d69ab8436aeb04c2 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 11:15:32 +0100
Subject: [PATCH 17/67] ignore petsc*, not petsc-*

---
 .gitignore | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.gitignore b/.gitignore
index 4cd49285..e13574af 100644
--- a/.gitignore
+++ b/.gitignore
@@ -52,7 +52,7 @@ verification/
 *.toc
 
 # petsc directory 
-petsc-*/
+petsc*/
 
 # site 
 site/
\ No newline at end of file

From f941eaa8e4515211999ba241dd18553795f40943 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 11:16:41 +0100
Subject: [PATCH 18/67] update get_petsc to build from SPIDER repo and check
 whether SPIDER is a nested clone in PROTEUS

---
 tools/get_petsc.sh | 157 +++++++++++++++++++++++----------------------
 1 file changed, 80 insertions(+), 77 deletions(-)
 mode change 100644 => 100755 tools/get_petsc.sh

diff --git a/tools/get_petsc.sh b/tools/get_petsc.sh
old mode 100644
new mode 100755
index 76f497b4..eb08f7b5
--- a/tools/get_petsc.sh
+++ b/tools/get_petsc.sh
@@ -1,11 +1,29 @@
 #!/usr/bin/env bash
 # =============================================================================
-# get_petsc.sh — Download, configure, and compile PETSc for PROTEUS/SPIDER
+# get_petsc.sh — Download, configure, and compile PETSc for SPIDER
 # =============================================================================
 #
 # Downloads PETSc 3.19.0 from OSF and builds it with sundials2 support.
 # SPIDER is a pure C code, so C++ and Fortran compilers are disabled.
 #
+# This script is intended to live inside the SPIDER repository:
+#
+#   SPIDER/
+#   ├── tools/
+#   │   └── get_petsc.sh
+#   ├── Makefile
+#   └── ...
+#
+# Default install locations:
+#   - Standalone clone: <something>/SPIDER/petsc/
+#   - Nested clone:     <something>/PROTEUS/petsc/
+#
+# An optional first argument may be supplied to choose a different PETSc path.
+# The argument is interpreted as the final PETSc directory itself:
+#
+#   ./tools/get_petsc.sh
+#   ./tools/get_petsc.sh /path/to/petsc
+#
 # Supported platforms:
 #   - macOS 10.15 (Catalina) and later, Intel and Apple Silicon
 #   - Linux (Ubuntu, Debian, Fedora/RHEL, HPC clusters)
@@ -13,26 +31,20 @@
 # Prerequisites:
 #   macOS:  brew install gcc open-mpi
 #           xcode-select --install
-#   Ubuntu: sudo apt install build-essential libopenmpi-dev
+#   Ubuntu: sudo apt install build-essential libopenmpi-dev unzip curl
 #   Fedora: sudo dnf install gcc openmpi openmpi-devel lapack lapack-devel \
-#               lapack-static f2c f2c-libs
-#
-# Usage:
-#   ./tools/get_petsc.sh           # install into ./petsc/
-#   ./tools/get_petsc.sh /path     # install into /path/petsc/
+#               lapack-static f2c f2c-libs unzip curl
 #
 # Environment after completion:
-#   PETSC_DIR  = <install path>/petsc
+#   PETSC_DIR  = <install path>
 #   PETSC_ARCH = arch-{linux,darwin}-c-opt
 #
 # =============================================================================
 
-set -e
+set -euo pipefail
 
 # -----------------------------------------------------------------------------
-# Portable realpath: macOS <13 (Catalina through Monterey) does not ship
-# GNU coreutils realpath. Fall back to python3, which is always available
-# in PROTEUS's conda environment.
+# Portable path helpers
 # -----------------------------------------------------------------------------
 portable_realpath() {
     if command -v realpath >/dev/null 2>&1; then
@@ -42,10 +54,30 @@ portable_realpath() {
     fi
 }
 
+# -----------------------------------------------------------------------------
+# Repository layout helper
+# -----------------------------------------------------------------------------
+default_petsc_path_for_repo() {
+    local repo_root="$1"
+    local parent_root
+
+    parent_root="$(dirname "$repo_root")"
+
+    # If this checkout lives at PROTEUS/SPIDER, prefer PROTEUS/petsc so that
+    # PETSc is shared with the wider PROTEUS tree.
+    if [[ "$(basename "$repo_root")" == "SPIDER" ]] && [[ "$(basename "$parent_root")" == "PROTEUS" ]]; then
+        printf '%s/petsc\n' "$parent_root"
+    else
+        printf '%s/petsc\n' "$repo_root"
+    fi
+}
+
 # -----------------------------------------------------------------------------
 # Error handling: report which step failed on any non-zero exit
 # -----------------------------------------------------------------------------
 current_step="initialising"
+url="https://osf.io/download/p5vxq/"
+
 on_error() {
     local rc=$?  # must be first line — captures the failing command's exit code
     echo ""
@@ -65,27 +97,25 @@ on_error() {
             ;;
         *"Decompress"*)
             echo "   - The downloaded archive may be corrupted"
-            echo "   - Delete petsc/ and re-run this script"
+            echo "   - Delete the PETSc directory and re-run this script"
             ;;
         *"Configure"*)
-            echo "   - Check petsc/configure.log for details"
+            echo "   - Check PETSc configure output above for details"
             echo "   - On macOS: ensure Xcode CLI tools are installed (xcode-select --install)"
             echo "   - Verify MPI is installed (mpicc --version)"
-            echo "   - See PROTEUS docs/troubleshooting.md for platform-specific fixes"
             ;;
         *"Build"*)
-            echo "   - Check petsc/make.log for compiler errors"
+            echo "   - Check PETSc build output above for compiler errors"
             echo "   - Ensure your C compiler is working (mpicc --version)"
             echo "   - On macOS: verify SDKROOT is set (xcrun --show-sdk-path)"
             ;;
         *"Test"*)
             echo "   - PETSc built but tests failed"
-            echo "   - Check petsc/make.log for details"
+            echo "   - Check the test output above for details"
             echo "   - On macOS: check /etc/hosts for localhost entry"
-            echo "     (see docs/troubleshooting.md: PETSc tests error)"
             ;;
         *)
-            echo "   - See docs/troubleshooting.md for platform-specific advice"
+            echo "   - Review the output above for the failing command"
             ;;
     esac
     echo "========================================"
@@ -107,18 +137,20 @@ else
 fi
 
 # -----------------------------------------------------------------------------
-# 2. Set up working directory
+# 2. Determine SPIDER repo root and target PETSc directory
 # -----------------------------------------------------------------------------
 current_step="Setting up working directory"
 
-# Default: ./petsc/ relative to current directory; override via first argument.
-# When called from data.py:get_petsc(), the full path is passed as $1.
-if [[ -n "$1" ]]; then
+# Derive the repo root from this script's location (tools/get_petsc.sh).
+script_dir="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
+repo_root="$(dirname "$script_dir")"
+
+# Optional argument is the final PETSc directory itself.
+if [[ $# -ge 1 ]]; then
     mkdir -p "$1"
-    workpath=$(portable_realpath "$1")
+    workpath="$(portable_realpath "$1")"
 else
-    mkdir -p petsc
-    workpath=$(portable_realpath petsc)
+    workpath="$(default_petsc_path_for_repo "$repo_root")"
 fi
 
 export PETSC_DIR="$workpath"
@@ -127,7 +159,7 @@ echo "PETSC_ARCH = $PETSC_ARCH"
 
 # Clean previous installation
 rm -rf "$workpath"
-mkdir "$workpath"
+mkdir -p "$workpath"
 
 # -----------------------------------------------------------------------------
 # 3. Download PETSc 3.19.0 from OSF
@@ -135,23 +167,20 @@ mkdir "$workpath"
 current_step="Downloading PETSc archive from OSF"
 
 zipfile="$workpath/petsc.zip"
-url="https://osf.io/download/p5vxq/"
 echo "Downloading PETSc archive from OSF..."
 echo "    $url -> $zipfile"
-sleep 1
 curl -LsS "$url" > "$zipfile"
 
 current_step="Decompressing PETSc archive"
 echo "Decompressing..."
 unzip -qq "$zipfile" -d "$workpath"
-rm "$zipfile"
+rm -f "$zipfile"
 
 # -----------------------------------------------------------------------------
 # 4. Determine platform-specific configure flags
 # -----------------------------------------------------------------------------
 current_step="Determining platform-specific flags"
 
-# These variables collect optional flags that vary by platform.
 # Defaults assume a generic Linux system without system MPI or BLAS/LAPACK.
 mpi_flag="--download-mpich"
 blas_flag="--download-f2cblaslapack"
@@ -160,85 +189,66 @@ cflags=""
 
 # ---- Linux special cases ----------------------------------------------------
 if [[ "$OSTYPE" == "linux"* ]]; then
-
-    host=$(hostname -f 2>/dev/null)
+    host="$(hostname -f 2>/dev/null || hostname)"
 
     # Snellius HPC cluster: use the cluster's MPI (loaded via module)
     if [[ "$host" == *"snellius"* ]]; then
         echo "    Detected Snellius cluster — using system MPI"
         mpi_flag=""
 
+    # Habrok / RUG cluster
     elif [[ "$host" == *"hpc.rug.nl" ]]; then
-        echo "    Detected Habrok cluster - downloading BLAS and MPI"
+        echo "    Detected Habrok cluster"
 
-    # Fedora / RHEL / Rocky: system packages may provide MPI and BLAS/LAPACK.
-    # Only skip downloads if the tools are actually on PATH (some RHEL systems
-    # install MPI via RPM but require "module load" to make mpicc visible).
+    # Fedora / RHEL / Rocky
     elif [[ -f "/etc/fedora-release" || -f "/etc/redhat-release" ]]; then
         echo "    Detected Fedora/RHEL"
         if command -v mpicc >/dev/null 2>&1; then
-            echo "    Found system MPI ($(which mpicc)) — skipping mpich download"
+            echo "    Found system MPI ($(command -v mpicc)) — skipping mpich download"
             mpi_flag=""
         else
             echo "    mpicc not in PATH — will download MPICH"
         fi
         blas_flag=""
-        # RHEL 9+ / Rocky 9+ GCC enables -Werror=format-security by default,
-        # which breaks sundials 2.5. LTO type-mismatch warnings also cause
-        # PETSc's library probe to fail. Suppress both.
         cflags="-fPIC -Wno-error=format-security -Wno-lto-type-mismatch -Wno-stringop-overflow"
 
-
-    # Generic Linux: if mpicc is available, prefer system MPI over download
-    elif [[ -n "$mpi_flag" ]] && command -v mpicc >/dev/null 2>&1; then
-        echo "    Found system MPI ($(which mpicc)) — skipping mpich download"
+    # Generic Linux
+    elif command -v mpicc >/dev/null 2>&1; then
+        echo "    Found system MPI ($(command -v mpicc)) — skipping mpich download"
         mpi_flag=""
     fi
 fi
 
-# ---- macOS -------------------------------------------------------------------
+# ---- macOS ------------------------------------------------------------------
 if [[ "$OSTYPE" == "darwin"* ]]; then
-
-    # Verify Xcode Command Line Tools are installed (provides system headers)
     if ! command -v xcrun >/dev/null 2>&1; then
         echo "ERROR: xcrun not found. Install Xcode Command Line Tools:"
         echo "    xcode-select --install"
         exit 1
     fi
 
-    # Set SDKROOT so the compiler can find macOS system headers.
-    # Required on Catalina+ where headers are no longer in /usr/include.
     export SDKROOT
-    SDKROOT=$(xcrun --show-sdk-path)
+    SDKROOT="$(xcrun --show-sdk-path)"
     echo "    SDKROOT = $SDKROOT"
 
-    # Use Homebrew's MPI if available (both Intel and Apple Silicon paths)
     if command -v mpicc >/dev/null 2>&1; then
-        echo "    Found system MPI ($(which mpicc)) — skipping mpich download"
+        echo "    Found system MPI ($(command -v mpicc)) — skipping mpich download"
         mpi_flag=""
     else
         echo "WARNING: mpicc not found. Install MPI via Homebrew:"
         echo "    brew install open-mpi"
-        echo "Falling back to --download-mpich (may fail on Apple Silicon)"
+        echo "Falling back to --download-mpich"
     fi
 
-    # macOS provides Accelerate framework with BLAS/LAPACK; no download needed
+    # macOS provides Accelerate framework with BLAS/LAPACK
     blas_flag=""
 
-    # Suppress deprecated linker warnings that break PETSc configure checks.
-    # macOS 13+ / Xcode 15+ deprecated -bind_at_load and -multiply_defined;
-    # macOS 26+ / clang 17+ treats these warnings as errors in PETSc's
-    # configure runtime tests (checkStdC). The -Wl,-w flag suppresses all
-    # linker warnings, allowing configure to complete.
-    # Homebrew prefix differs by architecture:
-    #   Apple Silicon (arm64): /opt/homebrew
-    #   Intel (x86_64):        /usr/local
     if [[ "$(uname -m)" == "arm64" ]]; then
         default_brew_prefix="/opt/homebrew"
     else
         default_brew_prefix="/usr/local"
     fi
-    brew_prefix=$(brew --prefix 2>/dev/null || echo "$default_brew_prefix")
+    brew_prefix="$(brew --prefix 2>/dev/null || echo "$default_brew_prefix")"
     ldflags="-L${brew_prefix}/lib -Wl,-w"
 fi
 
@@ -252,22 +262,16 @@ fi
 # -----------------------------------------------------------------------------
 # 5. Configure PETSc
 # -----------------------------------------------------------------------------
-# Key flags:
-#   --with-fc=0   : disable Fortran (SPIDER does not use Fortran)
-#   --with-cxx=0  : disable C++ (SPIDER is pure C; also avoids clang 17+
-#                    errors in PETSc 3.19's CUDA/CUPM template headers)
-#   --download-sundials2 : required by SPIDER for ODE integration
-#   --COPTFLAGS   : optimization flags for the C compiler
 current_step="Configuring PETSc (./configure)"
 
 echo ""
 echo "Configuring PETSc..."
-echo "    MPI:    ${mpi_flag:-system}"
-echo "    BLAS:   ${blas_flag:-system}"
-echo "    CFLAGS: ${cflags:-<none>}"
+echo "    MPI:     ${mpi_flag:-system}"
+echo "    BLAS:    ${blas_flag:-system}"
+echo "    CFLAGS:  ${cflags:-<none>}"
 echo "    LDFLAGS: ${ldflags:-<none>}"
 
-olddir=$(pwd)
+olddir="$(pwd)"
 cd "$workpath"
 
 ./configure \
@@ -286,12 +290,11 @@ cd "$workpath"
 # -----------------------------------------------------------------------------
 current_step="Building PETSc (make all)"
 
-# Number of processes to use for `make all`; fixed at a reasonable number.
 ncpu=4
 
 echo ""
 echo "Building PETSc with $ncpu CPUs..."
-make PETSC_DIR="$PETSC_DIR" PETSC_ARCH="$PETSC_ARCH" -j $ncpu all
+make PETSC_DIR="$PETSC_DIR" PETSC_ARCH="$PETSC_ARCH" -j "$ncpu" all
 
 # -----------------------------------------------------------------------------
 # 7. Run PETSc self-tests
@@ -318,4 +321,4 @@ echo " Add these to your shell config if you"
 echo " need to rebuild SPIDER manually:"
 echo "   export PETSC_DIR=$PETSC_DIR"
 echo "   export PETSC_ARCH=$PETSC_ARCH"
-echo "========================================"
+echo "========================================"
\ No newline at end of file

From 68a80336eb8224194ce2c846cc63037757a0b1b6 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 13:01:26 +0100
Subject: [PATCH 19/67] fix syntax error with percentile sign

---
 py/plot_spider_lite.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/py/plot_spider_lite.py b/py/plot_spider_lite.py
index 602f3d0f..dad724e0 100755
--- a/py/plot_spider_lite.py
+++ b/py/plot_spider_lite.py
@@ -445,7 +445,7 @@ def set_xaxis_from_kwargs(ax, myjson_o=None, **kwargs):
         ax.set_xlim(np.min(xticks), np.max(xticks))
         ax.invert_xaxis()
         ax.xaxis.set_major_locator(ticker.FixedLocator(xticks))
-        ax.set_xlabel("Melt fraction (\%)")
+        ax.set_xlabel(r"Melt fraction (%)")
 
 
 # ====================================================================

From f402df2417b707788366bdceb701ca3cb2626c3d Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 13:01:45 +0100
Subject: [PATCH 20/67] add testing documentation

---
 docs/How-to/test.md | 132 ++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 132 insertions(+)
 create mode 100644 docs/How-to/test.md

diff --git a/docs/How-to/test.md b/docs/How-to/test.md
new file mode 100644
index 00000000..a248b43a
--- /dev/null
+++ b/docs/How-to/test.md
@@ -0,0 +1,132 @@
+# Testing SPIDER
+
+This guide explains how to validate your SPIDER installation using the test suite.
+
+!!! info "Prerequisites"
+    - SPIDER is compiled and the `spider` executable exists in the project root.
+    - PETSc is installed.
+    - Python 3.12 is available (preferably in a Conda environment).
+
+## 1. Install SciATH
+
+Get SciATH (Scientific Application Test Harness), which is a Python module:
+
+```bash
+cd /somewhere/to/install
+git clone https://github.com/sciath/sciath -b dev
+```
+
+Add the module to your Python path:
+
+```bash
+export PYTHONPATH=$PYTHONPATH:/path/to/sciath
+```
+
+## 2. Set `PETSC_DIR` and `PETSC_ARCH`
+
+`PETSC_DIR` and `PETSC_ARCH` are not automatically set after installing SPIDER. Set them manually:
+
+```bash
+export PETSC_DIR=/somewhere/to/install/petsc
+export PETSC_ARCH=arch-xxx-yyy
+```
+
+!!! info "What to set for `PETSC_DIR` and `PETSC_ARCH?`"   
+    The SPIDER installer automatically reports the `PETSC_ARCH` and `PETSC_DIR` that PETSc was built against. To see what you need to set for these variables, run the installer again:
+    ```bash
+    .tools/get_spider.sh
+    ```
+
+## 3. Test
+
+From the SPIDER root directory, test SPIDER's basic functionality:
+
+```bash
+make test
+```
+
+This command:
+
+1. Creates a `test_dir/` output directory.
+2. Runs the test harness on the suite defined in `tests/tests.yml`.
+3. Reports the location of the test output and a test report by SciATH.
+
+All test outputs are collected in `test_dir/`. After tests complete, you can find:
+
+```
+test_dir/
+  - pth.conf                         # Configuration file for test harness
+  - blackbody50_output/              # Output from standard test
+  - external_mesh_roundtrip_output/  # External mesh validation
+  - non_aw_mesh_output/              # Non-AW mesh validation
+  - plot_test_output/                # Plotting test output
+  - sciath_test_report.txt           # SciATH test report
+```
+
+## What the test suite validates
+
+The test suite (defined in `tests/tests.yml`) runs several checks:
+
+| Test | Purpose |
+|------|---------|
+| `blackbody50` | Core interior dynamics on a Earth-like blackbody planet. Final state is compared against known outputs. Check `tests/opts/blackbody50.opt` for exact configuration.|
+| `plot_test` | Validates the Python plotting script (`py/plot_spider_lite.py`) runs without error. |
+| `external_mesh_roundtrip` | Verifies SPIDER accepts external mesh files and produces correct results. |
+| `non_aw_mesh` | Confirms SPIDER works with non-Adams-Williamson density profiles. |
+
+Each test runs one or more commands and compares output against expected values with specified tolerances.
+
+## Common test issues
+
+### SciATH not found
+
+```
+Error: sciath module not found
+```
+
+**Solution:**  
+Ensure SciATH is cloned and added to `PYTHONPATH`:
+
+```bash
+export PYTHONPATH=$PYTHONPATH:/path/to/sciath
+make test
+```
+
+### Tolerance mismatches
+
+If a test fails with a tolerance error (e.g., relative tolerance exceeded), it usually indicates:
+
+- A code change that alters output slightly (check your recent commits).
+- Different compiler flags or PETSc version (some tests have tight tolerances). Note that by default, PETSc version 3.19.0 is installed, and newer versions might lead to tolerance errors. 
+- Differences in floating-point rounding between systems.
+
+Most tests have `rtol: 1e-5` (relative tolerance) and `atol: 1e-5` (absolute tolerance). See `tests/tests.yml` for specific thresholds.
+
+### Plot test fails
+
+The `plot_test` checks that the Python plotting script runs without error. If it fails, plot the test output manually and see what is going wrong:
+
+```bash
+python py/plot_spider_lite.py -d test_dir/blackbody50_output/sandbox/output
+```
+
+This generates a file called `interior.pdf` into the root directory. 
+
+If need, install missing dependencies:
+
+```bash
+pip install -r py/requirements.txt
+```
+
+## Comparing against expected output
+
+After a test run completes, you can manually compare your output against known good results. A quick way to check everything worked well, is by comparing plots. If you have VS Code's `code` installed:
+
+```bash
+code test_dir/plot_test_output/sandbox/interior.pdf
+code tests/expected_output/blackbody50-interior.png
+```
+
+or open the files manually.
+
+Expected files are in `tests/expected_output/`. Small differences due to compiler or system differences are usually acceptable if they are within the specified tolerances.
\ No newline at end of file

From b6da68f1c344a938905420fb84d41af71cb649e8 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 13:02:37 +0100
Subject: [PATCH 21/67] Update installation scripts to log output to log file,
 to keep the terminal clean

---
 tools/get_petsc.sh  | 245 +++++++++++++++++++++++++++-----------------
 tools/get_spider.sh | 196 +++++++++++++++++++++--------------
 2 files changed, 266 insertions(+), 175 deletions(-)
 mode change 100644 => 100755 tools/get_spider.sh

diff --git a/tools/get_petsc.sh b/tools/get_petsc.sh
index eb08f7b5..0b72a32a 100755
--- a/tools/get_petsc.sh
+++ b/tools/get_petsc.sh
@@ -24,6 +24,10 @@
 #   ./tools/get_petsc.sh
 #   ./tools/get_petsc.sh /path/to/petsc
 #
+# Logs:
+#   Full build logs are written to:
+#     <parent of PETSc dir>/logs/get_petsc-YYYYmmdd-HHMMSS.log
+#
 # Supported platforms:
 #   - macOS 10.15 (Catalina) and later, Intel and Apple Silicon
 #   - Linux (Ubuntu, Debian, Fedora/RHEL, HPC clusters)
@@ -43,6 +47,28 @@
 
 set -euo pipefail
 
+# -----------------------------------------------------------------------------
+# Console stream setup
+# -----------------------------------------------------------------------------
+# Keep a handle to the terminal when possible so we can show concise progress
+# messages there while redirecting the noisy command output to a log file.
+if tty -s 2>/dev/null && [[ -w /dev/tty ]]; then
+    exec 3>/dev/tty
+    exec 4>/dev/tty
+else
+    exec 3>&1
+    exec 4>&2
+fi
+
+console() {
+    printf '%s\n' "$*" >&3
+}
+
+announce() {
+    printf '%s\n' "$*" >&3
+    printf '%s\n' "$*"
+}
+
 # -----------------------------------------------------------------------------
 # Portable path helpers
 # -----------------------------------------------------------------------------
@@ -77,48 +103,55 @@ default_petsc_path_for_repo() {
 # -----------------------------------------------------------------------------
 current_step="initialising"
 url="https://osf.io/download/p5vxq/"
+logfile=""
 
 on_error() {
     local rc=$?  # must be first line — captures the failing command's exit code
-    echo ""
-    echo "========================================"
-    echo " ERROR: PETSc installation failed"
-    echo ""
-    echo " Step that failed: $current_step"
-    echo " Command:          $BASH_COMMAND"
-    echo " Exit code:        $rc"
-    echo ""
-    echo " Troubleshooting:"
+
+    console ""
+    console "========================================"
+    console " ERROR: PETSc installation failed"
+    console ""
+    console " Step that failed: $current_step"
+    console " Command:          $BASH_COMMAND"
+    console " Exit code:        $rc"
+    if [[ -n "${logfile:-}" ]]; then
+        console " Log file:         $logfile"
+    fi
+    console ""
+    console " Troubleshooting:"
+
     case "$current_step" in
         *"Download"*)
-            echo "   - Check your internet connection"
-            echo "   - Verify the OSF URL is accessible: $url"
-            echo "   - Try downloading manually: curl -LsS $url > petsc.zip"
+            console "   - Check your internet connection"
+            console "   - Verify the OSF URL is accessible: $url"
+            console "   - Try downloading manually: curl -fLsS \"$url\" -o petsc.zip"
             ;;
         *"Decompress"*)
-            echo "   - The downloaded archive may be corrupted"
-            echo "   - Delete the PETSc directory and re-run this script"
+            console "   - The downloaded archive may be corrupted"
+            console "   - Delete the PETSc directory and re-run this script"
             ;;
         *"Configure"*)
-            echo "   - Check PETSc configure output above for details"
-            echo "   - On macOS: ensure Xcode CLI tools are installed (xcode-select --install)"
-            echo "   - Verify MPI is installed (mpicc --version)"
+            console "   - Check PETSc configure output in the log file"
+            console "   - On macOS: ensure Xcode CLI tools are installed (xcode-select --install)"
+            console "   - Verify MPI is installed (mpicc --version)"
             ;;
         *"Build"*)
-            echo "   - Check PETSc build output above for compiler errors"
-            echo "   - Ensure your C compiler is working (mpicc --version)"
-            echo "   - On macOS: verify SDKROOT is set (xcrun --show-sdk-path)"
+            console "   - Check PETSc build output in the log file"
+            console "   - Ensure your C compiler is working (mpicc --version)"
+            console "   - On macOS: verify SDKROOT is set (xcrun --show-sdk-path)"
             ;;
         *"Test"*)
-            echo "   - PETSc built but tests failed"
-            echo "   - Check the test output above for details"
-            echo "   - On macOS: check /etc/hosts for localhost entry"
+            console "   - PETSc built but tests failed"
+            console "   - Check the test output in the log file"
+            console "   - On macOS: check /etc/hosts for localhost entry"
             ;;
         *)
-            echo "   - Review the output above for the failing command"
+            console "   - Review the log file for the failing command"
             ;;
     esac
-    echo "========================================"
+
+    console "========================================"
 }
 trap on_error ERR
 
@@ -132,7 +165,7 @@ if [[ "$OSTYPE" == "linux"* ]]; then
 elif [[ "$OSTYPE" == "darwin"* ]]; then
     export PETSC_ARCH=arch-darwin-c-opt
 else
-    echo "ERROR: Unsupported OS type '$OSTYPE'. Only Linux and macOS are supported."
+    echo "ERROR: Unsupported OS type '$OSTYPE'. Only Linux and macOS are supported." >&2
     exit 1
 fi
 
@@ -141,7 +174,6 @@ fi
 # -----------------------------------------------------------------------------
 current_step="Setting up working directory"
 
-# Derive the repo root from this script's location (tools/get_petsc.sh).
 script_dir="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
 repo_root="$(dirname "$script_dir")"
 
@@ -154,34 +186,51 @@ else
 fi
 
 export PETSC_DIR="$workpath"
-echo "PETSC_DIR  = $PETSC_DIR"
-echo "PETSC_ARCH = $PETSC_ARCH"
+
+# -----------------------------------------------------------------------------
+# 3. Set up logging
+# -----------------------------------------------------------------------------
+current_step="Setting up logging"
+
+log_dir="$(dirname "$workpath")/logs"
+mkdir -p "$log_dir"
+timestamp="$(date +%Y%m%d-%H%M%S)"
+logfile="$log_dir/get_petsc-$timestamp.log"
+
+# Redirect normal stdout/stderr to the logfile. High-level user messages still
+# go to the terminal via fd 3.
+exec >>"$logfile" 2>&1
+
+announce "Logging PETSc build to: $logfile"
+announce "PETSC_DIR  = $PETSC_DIR"
+announce "PETSC_ARCH = $PETSC_ARCH"
 
 # Clean previous installation
+current_step="Preparing PETSc directory"
 rm -rf "$workpath"
 mkdir -p "$workpath"
 
 # -----------------------------------------------------------------------------
-# 3. Download PETSc 3.19.0 from OSF
+# 4. Download PETSc 3.19.0 from OSF
 # -----------------------------------------------------------------------------
 current_step="Downloading PETSc archive from OSF"
 
 zipfile="$workpath/petsc.zip"
-echo "Downloading PETSc archive from OSF..."
-echo "    $url -> $zipfile"
-curl -LsS "$url" > "$zipfile"
+announce ""
+announce "Downloading PETSc archive from OSF..."
+announce "    $url -> $zipfile"
+curl -fLsS "$url" -o "$zipfile"
 
 current_step="Decompressing PETSc archive"
-echo "Decompressing..."
+announce "Decompressing..."
 unzip -qq "$zipfile" -d "$workpath"
 rm -f "$zipfile"
 
 # -----------------------------------------------------------------------------
-# 4. Determine platform-specific configure flags
+# 5. Determine platform-specific configure flags
 # -----------------------------------------------------------------------------
 current_step="Determining platform-specific flags"
 
-# Defaults assume a generic Linux system without system MPI or BLAS/LAPACK.
 mpi_flag="--download-mpich"
 blas_flag="--download-f2cblaslapack"
 ldflags=""
@@ -191,30 +240,23 @@ cflags=""
 if [[ "$OSTYPE" == "linux"* ]]; then
     host="$(hostname -f 2>/dev/null || hostname)"
 
-    # Snellius HPC cluster: use the cluster's MPI (loaded via module)
     if [[ "$host" == *"snellius"* ]]; then
-        echo "    Detected Snellius cluster — using system MPI"
+        announce "    Detected Snellius cluster — using system MPI"
         mpi_flag=""
-
-    # Habrok / RUG cluster
     elif [[ "$host" == *"hpc.rug.nl" ]]; then
-        echo "    Detected Habrok cluster"
-
-    # Fedora / RHEL / Rocky
+        announce "    Detected Habrok cluster"
     elif [[ -f "/etc/fedora-release" || -f "/etc/redhat-release" ]]; then
-        echo "    Detected Fedora/RHEL"
+        announce "    Detected Fedora/RHEL"
         if command -v mpicc >/dev/null 2>&1; then
-            echo "    Found system MPI ($(command -v mpicc)) — skipping mpich download"
+            announce "    Found system MPI ($(command -v mpicc)) — skipping mpich download"
             mpi_flag=""
         else
-            echo "    mpicc not in PATH — will download MPICH"
+            announce "    mpicc not in PATH — will download MPICH"
         fi
         blas_flag=""
         cflags="-fPIC -Wno-error=format-security -Wno-lto-type-mismatch -Wno-stringop-overflow"
-
-    # Generic Linux
     elif command -v mpicc >/dev/null 2>&1; then
-        echo "    Found system MPI ($(command -v mpicc)) — skipping mpich download"
+        announce "    Found system MPI ($(command -v mpicc)) — skipping mpich download"
         mpi_flag=""
     fi
 fi
@@ -222,22 +264,22 @@ fi
 # ---- macOS ------------------------------------------------------------------
 if [[ "$OSTYPE" == "darwin"* ]]; then
     if ! command -v xcrun >/dev/null 2>&1; then
-        echo "ERROR: xcrun not found. Install Xcode Command Line Tools:"
-        echo "    xcode-select --install"
+        echo "ERROR: xcrun not found. Install Xcode Command Line Tools:" >&2
+        echo "    xcode-select --install" >&2
         exit 1
     fi
 
     export SDKROOT
     SDKROOT="$(xcrun --show-sdk-path)"
-    echo "    SDKROOT = $SDKROOT"
+    announce "    SDKROOT = $SDKROOT"
 
     if command -v mpicc >/dev/null 2>&1; then
-        echo "    Found system MPI ($(command -v mpicc)) — skipping mpich download"
+        announce "    Found system MPI ($(command -v mpicc)) — skipping mpich download"
         mpi_flag=""
     else
-        echo "WARNING: mpicc not found. Install MPI via Homebrew:"
-        echo "    brew install open-mpi"
-        echo "Falling back to --download-mpich"
+        announce "WARNING: mpicc not found. Install MPI via Homebrew:"
+        announce "    brew install open-mpi"
+        announce "Falling back to --download-mpich"
     fi
 
     # macOS provides Accelerate framework with BLAS/LAPACK
@@ -252,73 +294,84 @@ if [[ "$OSTYPE" == "darwin"* ]]; then
     ldflags="-L${brew_prefix}/lib -Wl,-w"
 fi
 
-# Final check: if we skipped mpich download, mpicc/mpirun must be available
 if [[ -z "$mpi_flag" ]] && ! command -v mpirun >/dev/null 2>&1; then
-    echo "ERROR: MPI not found and --download-mpich was disabled."
-    echo "Install MPI first (e.g. 'brew install open-mpi' or 'apt install libopenmpi-dev')."
+    echo "ERROR: MPI not found and --download-mpich was disabled." >&2
+    echo "Install MPI first (e.g. 'brew install open-mpi' or 'apt install libopenmpi-dev')." >&2
     exit 1
 fi
 
 # -----------------------------------------------------------------------------
-# 5. Configure PETSc
+# 6. Configure PETSc
 # -----------------------------------------------------------------------------
 current_step="Configuring PETSc (./configure)"
 
-echo ""
-echo "Configuring PETSc..."
-echo "    MPI:     ${mpi_flag:-system}"
-echo "    BLAS:    ${blas_flag:-system}"
-echo "    CFLAGS:  ${cflags:-<none>}"
-echo "    LDFLAGS: ${ldflags:-<none>}"
+announce ""
+announce "Configuring PETSc..."
+announce "    MPI:     ${mpi_flag:-system}"
+announce "    BLAS:    ${blas_flag:-system}"
+announce "    CFLAGS:  ${cflags:-<none>}"
+announce "    LDFLAGS: ${ldflags:-<none>}"
 
 olddir="$(pwd)"
 cd "$workpath"
 
-./configure \
-    --with-debugging=0 \
-    --with-fc=0 \
-    --with-cxx=0 \
-    --download-sundials2 \
-    --COPTFLAGS="-g -O3" \
-    $mpi_flag \
-    $blas_flag \
-    ${cflags:+"CFLAGS=$cflags"} \
-    ${ldflags:+"LDFLAGS=$ldflags"}
+configure_args=(
+    --with-debugging=0
+    --with-fc=0
+    --with-cxx=0
+    --download-sundials2
+    "--COPTFLAGS=-g -O3"
+)
+
+if [[ -n "$mpi_flag" ]]; then
+    configure_args+=("$mpi_flag")
+fi
+if [[ -n "$blas_flag" ]]; then
+    configure_args+=("$blas_flag")
+fi
+if [[ -n "$cflags" ]]; then
+    configure_args+=("CFLAGS=$cflags")
+fi
+if [[ -n "$ldflags" ]]; then
+    configure_args+=("LDFLAGS=$ldflags")
+fi
+
+./configure "${configure_args[@]}"
 
 # -----------------------------------------------------------------------------
-# 6. Build PETSc
+# 7. Build PETSc
 # -----------------------------------------------------------------------------
 current_step="Building PETSc (make all)"
 
 ncpu=4
-
-echo ""
-echo "Building PETSc with $ncpu CPUs..."
+announce ""
+announce "Building PETSc with $ncpu CPUs..."
 make PETSC_DIR="$PETSC_DIR" PETSC_ARCH="$PETSC_ARCH" -j "$ncpu" all
 
 # -----------------------------------------------------------------------------
-# 7. Run PETSc self-tests
+# 8. Run PETSc self-tests
 # -----------------------------------------------------------------------------
 current_step="Testing PETSc (make check)"
 
-echo ""
-echo "Testing PETSc..."
+announce ""
+announce "Testing PETSc..."
 make PETSC_DIR="$PETSC_DIR" PETSC_ARCH="$PETSC_ARCH" check
 
 # -----------------------------------------------------------------------------
-# 8. Done
+# 9. Done
 # -----------------------------------------------------------------------------
 cd "$olddir"
 
-echo ""
-echo "========================================"
-echo " PETSc installation complete."
-echo ""
-echo " PETSC_DIR  = $PETSC_DIR"
-echo " PETSC_ARCH = $PETSC_ARCH"
-echo ""
-echo " Add these to your shell config if you"
-echo " need to rebuild SPIDER manually:"
-echo "   export PETSC_DIR=$PETSC_DIR"
-echo "   export PETSC_ARCH=$PETSC_ARCH"
-echo "========================================"
\ No newline at end of file
+announce ""
+announce "========================================"
+announce " PETSc installation complete."
+announce ""
+announce " PETSC_DIR  = $PETSC_DIR"
+announce " PETSC_ARCH = $PETSC_ARCH"
+announce " Log file:  $logfile"
+announce ""
+announce " Add these to your shell config if you"
+announce " need to rebuild SPIDER manually:"
+announce "   export PETSC_DIR=$PETSC_DIR"
+announce "   export PETSC_ARCH=$PETSC_ARCH"
+announce "========================================"
\ No newline at end of file
diff --git a/tools/get_spider.sh b/tools/get_spider.sh
old mode 100644
new mode 100755
index 445671e1..378ed4d0
--- a/tools/get_spider.sh
+++ b/tools/get_spider.sh
@@ -29,16 +29,39 @@
 #   ./tools/get_spider.sh                    # build the current checkout in place
 #   ./tools/get_spider.sh /path/to/SPIDER    # build a different cloned checkout
 #
+# Logs:
+#   Full build logs are written to:
+#     <SPIDER checkout>/logs/get_spider-YYYYmmdd-HHMMSS.log
+#
 # The script is suitable for standalone SPIDER installs, and still behaves
 # nicely inside a PROTEUS/SPIDER checkout by installing PETSc in PROTEUS/petsc.
 #
 # =============================================================================
 
-set -e
+set -euo pipefail
+
+# -----------------------------------------------------------------------------
+# Console stream setup
+# -----------------------------------------------------------------------------
+if tty -s 2>/dev/null && [[ -w /dev/tty ]]; then
+    exec 3>/dev/tty
+    exec 4>/dev/tty
+else
+    exec 3>&1
+    exec 4>&2
+fi
+
+console() {
+    printf '%s\n' "$*" >&3
+}
+
+announce() {
+    printf '%s\n' "$*" >&3
+    printf '%s\n' "$*"
+}
 
 # -----------------------------------------------------------------------------
-# Portable path helpers: macOS <13 (Catalina through Monterey) does not ship
-# GNU coreutils realpath. Fall back to python3.
+# Portable path helpers
 # -----------------------------------------------------------------------------
 portable_realpath() {
     if command -v realpath >/dev/null 2>&1; then
@@ -94,42 +117,50 @@ petsc_built_ok() {
 # Error handling: report which step failed on any non-zero exit
 # -----------------------------------------------------------------------------
 current_step="initialising"
+logfile=""
+
 on_error() {
-    local rc=$?  # must be first line — captures the failing command's exit code
-    echo ""
-    echo "========================================"
-    echo " ERROR: SPIDER installation failed"
-    echo ""
-    echo " Step that failed: $current_step"
-    echo " Command:          $BASH_COMMAND"
-    echo " Exit code:        $rc"
-    echo ""
-    echo " Troubleshooting:"
+    local rc=$?
+
+    console ""
+    console "========================================"
+    console " ERROR: SPIDER installation failed"
+    console ""
+    console " Step that failed: $current_step"
+    console " Command:          $BASH_COMMAND"
+    console " Exit code:        $rc"
+    if [[ -n "${logfile:-}" ]]; then
+        console " Log file:         $logfile"
+    fi
+    console ""
+    console " Troubleshooting:"
+
     case "$current_step" in
         *"PETSc"*)
-            echo "   - Check the PETSc installer output above for errors"
-            echo "   - Try running ./tools/get_petsc.sh manually first"
+            console "   - Check the PETSc installer output above for errors"
+            console "   - Re-run ./tools/get_petsc.sh manually if needed"
             ;;
         *"Building"*)
-            echo "   - Check the compiler output above for errors"
-            echo "   - Verify mpicc is working: mpicc --version"
-            echo "   - Verify PETSc is intact: ls \$PETSC_DIR/\$PETSC_ARCH/lib/libpetsc.*"
-            echo "   - On macOS: ensure SDKROOT is set (xcrun --show-sdk-path)"
+            console "   - Check the compiler output in the log file"
+            console "   - Verify mpicc is working: mpicc --version"
+            console "   - Verify PETSc is intact: ls \$PETSC_DIR/\$PETSC_ARCH/lib/libpetsc.*"
+            console "   - On macOS: ensure SDKROOT is set (xcrun --show-sdk-path)"
             ;;
         *"Verif"*)
-            echo "   - The build completed without make errors but no binary was produced"
-            echo "   - This usually indicates a linker failure that was suppressed"
-            echo "   - Try rebuilding with verbose output: make V=1"
+            console "   - The build completed without make errors but no binary was produced"
+            console "   - This usually indicates a linker failure that was suppressed"
+            console "   - Try rebuilding with verbose output: make V=1"
             ;;
         *)
-            echo "   - See your platform-specific troubleshooting notes"
+            console "   - Review the log file for the failing command"
             ;;
     esac
-    echo ""
-    echo " PETSc environment used:"
-    echo "   PETSC_DIR  = ${PETSC_DIR:-<not set>}"
-    echo "   PETSC_ARCH = ${PETSC_ARCH:-<not set>}"
-    echo "========================================"
+
+    console ""
+    console " PETSc environment used:"
+    console "   PETSC_DIR  = ${PETSC_DIR:-<not set>}"
+    console "   PETSC_ARCH = ${PETSC_ARCH:-<not set>}"
+    console "========================================"
 }
 trap on_error ERR
 
@@ -143,7 +174,7 @@ if [[ "$OSTYPE" == linux* ]]; then
 elif [[ "$OSTYPE" == darwin* ]]; then
     PETSC_ARCH=arch-darwin-c-opt
 else
-    echo "ERROR: Unsupported OS type '$OSTYPE'. Only Linux and macOS are supported."
+    echo "ERROR: Unsupported OS type '$OSTYPE'. Only Linux and macOS are supported." >&2
     exit 1
 fi
 
@@ -152,11 +183,9 @@ fi
 # -----------------------------------------------------------------------------
 current_step="Locating SPIDER checkout"
 
-# Derive the current repository root from this script's location.
 script_dir="$(cd "$(dirname "$0")" && pwd)"
 default_repo_root="$(dirname "$script_dir")"
 
-# Default build target is the current checkout; override via first argument.
 if [[ -n "${1:-}" ]]; then
     workpath="$(portable_abspath "$1")"
 else
@@ -164,137 +193,146 @@ else
 fi
 
 if [[ ! -d "$workpath" ]]; then
-    echo "ERROR: SPIDER directory not found at $workpath."
+    echo "ERROR: SPIDER directory not found at $workpath." >&2
     exit 1
 fi
 
 if [[ ! -f "$workpath/Makefile" ]]; then
-    echo "ERROR: No Makefile found in $workpath."
-    echo "Expected an already-cloned SPIDER checkout."
+    echo "ERROR: No Makefile found in $workpath." >&2
+    echo "Expected an already-cloned SPIDER checkout." >&2
     exit 1
 fi
 
 if [[ ! -x "$workpath/tools/get_petsc.sh" ]]; then
-    echo "ERROR: Could not find executable PETSc installer at $workpath/tools/get_petsc.sh."
-    echo "Ensure this script lives inside the SPIDER checkout."
+    echo "ERROR: Could not find executable PETSc installer at $workpath/tools/get_petsc.sh." >&2
+    echo "Ensure this script lives inside the SPIDER checkout." >&2
     exit 1
 fi
 
 workpath="$(portable_realpath "$workpath")"
 
 # -----------------------------------------------------------------------------
-# 3. Locate or bootstrap PETSc installation
+# 3. Set up logging
+# -----------------------------------------------------------------------------
+current_step="Setting up logging"
+
+log_dir="$workpath/logs"
+mkdir -p "$log_dir"
+timestamp="$(date +%Y%m%d-%H%M%S)"
+logfile="$log_dir/get_spider-$timestamp.log"
+
+exec >>"$logfile" 2>&1
+
+announce "Logging SPIDER build to: $logfile"
+
+# -----------------------------------------------------------------------------
+# 4. Locate or bootstrap PETSc installation
 # -----------------------------------------------------------------------------
 current_step="Validating PETSc installation"
 
-# Honour PETSC_DIR if the user already exported it; otherwise derive a sensible
-# default from the repository layout.
 if [[ -n "${PETSC_DIR:-}" ]]; then
     petsc_path="$PETSC_DIR"
 else
     petsc_path="$(default_petsc_path_for_repo "$workpath")"
 fi
 
-# If PETSc is missing or incomplete, install it automatically first.
 if ! petsc_built_ok "$petsc_path" "$PETSC_ARCH"; then
     current_step="Installing PETSc via tools/get_petsc.sh"
-    echo "PETSc not found (or incomplete) at $petsc_path"
-    echo "Bootstrapping PETSc first..."
+    announce "PETSc not found (or incomplete) at $petsc_path"
+    announce "Bootstrapping PETSc first..."
+    announce "The PETSc installer will create its own log file."
     "$workpath/tools/get_petsc.sh" "$petsc_path"
     current_step="Validating PETSc installation"
 fi
 
 if ! petsc_built_ok "$petsc_path" "$PETSC_ARCH"; then
-    echo "ERROR: PETSc library/configuration files not found after installation."
-    echo "Checked: $petsc_path"
+    echo "ERROR: PETSc library/configuration files not found after installation." >&2
+    echo "Checked: $petsc_path" >&2
     exit 1
 fi
 
 export PETSC_DIR="$(portable_realpath "$petsc_path")"
 export PETSC_ARCH
 
-echo "PETSC_DIR  = $PETSC_DIR"
-echo "PETSC_ARCH = $PETSC_ARCH"
+announce "PETSC_DIR  = $PETSC_DIR"
+announce "PETSC_ARCH = $PETSC_ARCH"
 
 # -----------------------------------------------------------------------------
-# 4. macOS-specific environment setup
+# 5. macOS-specific environment setup
 # -----------------------------------------------------------------------------
 if [[ "$OSTYPE" == darwin* ]]; then
-    # Set SDKROOT so the compiler can find macOS system headers.
-    # Required on Catalina+ where headers are no longer in /usr/include.
     if command -v xcrun >/dev/null 2>&1; then
         export SDKROOT
-        SDKROOT=$(xcrun --show-sdk-path)
-        echo "SDKROOT    = $SDKROOT"
+        SDKROOT="$(xcrun --show-sdk-path)"
+        announce "SDKROOT    = $SDKROOT"
     fi
 fi
 
 # -----------------------------------------------------------------------------
-# 5. Verify build tools are available
+# 6. Verify build tools are available
 # -----------------------------------------------------------------------------
 current_step="Verifying build tools"
 
 for cmd in python3 make; do
     if ! command -v "$cmd" >/dev/null 2>&1; then
-        echo "ERROR: Required command '$cmd' not found in PATH."
+        echo "ERROR: Required command '$cmd' not found in PATH." >&2
         exit 1
     fi
 done
 
 if ! command -v mpicc >/dev/null 2>&1; then
-    echo "WARNING: mpicc not found in PATH."
-    echo "         This is fine if PETSc was built with downloaded MPICH and the"
-    echo "         wrapper is available through PETSc's build rules during make."
+    announce "WARNING: mpicc not found in PATH."
+    announce "         This is fine if PETSc was built with downloaded MPICH and the"
+    announce "         wrapper is available through PETSc's build rules during make."
 fi
 
 # -----------------------------------------------------------------------------
-# 6. Build SPIDER
+# 7. Build SPIDER
 # -----------------------------------------------------------------------------
 current_step="Building SPIDER (make)"
 
-# Determine number of parallel jobs.
-# Uses nproc (Linux) or sysctl (macOS) to detect available CPU cores.
 if command -v nproc >/dev/null 2>&1; then
-    njobs=$(nproc)
+    njobs="$(nproc)"
 elif command -v sysctl >/dev/null 2>&1; then
-    njobs=$(sysctl -n hw.ncpu)
+    njobs="$(sysctl -n hw.ncpu)"
 else
     njobs=2
 fi
 
-echo ""
-echo "Building SPIDER in $workpath ($njobs parallel jobs)..."
-olddir=$(pwd)
+announce ""
+announce "Building SPIDER in $workpath ($njobs parallel jobs)..."
+olddir="$(pwd)"
 cd "$workpath"
 
 make -j "$njobs"
 
 # -----------------------------------------------------------------------------
-# 7. Verify the build produced the SPIDER binary
+# 8. Verify the build produced the SPIDER binary
 # -----------------------------------------------------------------------------
 current_step="Verifying SPIDER binary"
 
 if [[ ! -x "$workpath/spider" ]]; then
-    echo "ERROR: SPIDER binary not found after build."
-    echo "Check the build output above for compilation errors."
+    echo "ERROR: SPIDER binary not found after build." >&2
+    echo "Check the build output in the log file." >&2
     cd "$olddir"
     exit 1
 fi
 
-spider_version=$("$workpath/spider" --help 2>&1 | head -1 || true)
-echo ""
-echo "Build successful: $spider_version"
+spider_version="$("$workpath/spider" --help 2>&1 | head -1 || true)"
+announce ""
+announce "Build successful: $spider_version"
 
 # -----------------------------------------------------------------------------
-# 8. Done
+# 9. Done
 # -----------------------------------------------------------------------------
 cd "$olddir"
 
-echo ""
-echo "========================================"
-echo " SPIDER installation complete."
-echo ""
-echo " Binary: $(portable_realpath "$workpath/spider")"
-echo " PETSC_DIR  = $PETSC_DIR"
-echo " PETSC_ARCH = $PETSC_ARCH"
-echo "========================================"
+announce ""
+announce "========================================"
+announce " SPIDER installation complete."
+announce ""
+announce " Binary: $(portable_realpath "$workpath/spider")"
+announce " PETSC_DIR  = $PETSC_DIR"
+announce " PETSC_ARCH = $PETSC_ARCH"
+announce " Log file:  $logfile"
+announce "========================================"
\ No newline at end of file

From e731f1180f86cf0ca50020dde22eec9e7991c6b9 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 13:03:40 +0100
Subject: [PATCH 22/67] add small python script to generate citations in docs
 files that render correctly using Zensical's footnotes

---
 py/citations.py | 82 +++++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 82 insertions(+)
 create mode 100644 py/citations.py

diff --git a/py/citations.py b/py/citations.py
new file mode 100644
index 00000000..88bbe897
--- /dev/null
+++ b/py/citations.py
@@ -0,0 +1,82 @@
+import re
+from pathlib import Path
+import bibtexparser
+
+DOCS_DIR = Path("docs")
+BIB_FILE = DOCS_DIR / "refs.bib"
+
+CITE_PATTERN = re.compile(r"\[@([A-Za-z0-9:_-]+)([^\]]*)\]")
+
+def clean_tex(s):
+    if not s:
+        return ""
+    return (
+        s.replace("{", "")
+         .replace("}", "")
+         .replace("~", " ")
+         .replace("\\&", "&")
+         .strip()
+    )
+
+def format_authors(author_field):
+    if not author_field:
+        return ""
+    authors = [clean_tex(a.strip()) for a in author_field.split(" and ")]
+    return "; ".join(authors)
+
+def format_entry(entry):
+    authors = format_authors(entry.get("author", ""))
+    title = clean_tex(entry.get("title", "Untitled"))
+    year = clean_tex(entry.get("year", "n.d."))
+    journal = clean_tex(
+        entry.get("journal") or entry.get("booktitle") or entry.get("publisher") or ""
+    )
+    address = clean_tex(entry.get("address", ""))
+
+    parts = [authors, f"*{title}*", journal, address, year]
+    return ", ".join(p for p in parts if p) + "."
+
+with open(BIB_FILE, "r", encoding="utf-8") as f:
+    bib_db = bibtexparser.load(f)
+
+bib_map = {e["ID"]: format_entry(e) for e in bib_db.entries if "ID" in e}
+
+for md_file in DOCS_DIR.rglob("*.md"):
+    text = md_file.read_text(encoding="utf-8")
+
+    # Skip files that do not contain raw citation syntax.
+    if not CITE_PATTERN.search(text):
+        print(f"Skipped {md_file} (no [@...] citations found)")
+        continue
+
+    used = {}
+
+    def repl(match):
+        key = match.group(1)
+        suffix = match.group(2).strip()
+        used[key] = bib_map.get(key, f"Missing bibliography entry for {key}.")
+        if suffix:
+            return f"[^cite-{key}], {suffix}"
+        return f"[^cite-{key}]"
+
+    new_text = CITE_PATTERN.sub(repl, text)
+
+    if used:
+        footnotes = "\n".join(
+            f"[^cite-{key}]: {value}" for key, value in used.items()
+        )
+
+        # Remove an existing \bibliography line if present
+        new_text = re.sub(r"(?m)^\s*\\bibliography\s*$\n?", "", new_text)
+
+        # Remove any old generated cite footnotes before appending fresh ones
+        new_text = re.sub(
+            r"(?m)^\[\^cite-[A-Za-z0-9:_-]+\]:\s.*(?:\n(?!\[\^cite-).*)*",
+            "",
+            new_text
+        ).rstrip()
+
+        new_text += "\n\n" + footnotes + "\n"
+
+    md_file.write_text(new_text, encoding="utf-8")
+    print(f"Processed {md_file}")
\ No newline at end of file

From 9b7782aa614271aaf061ac7361defa43c97797be Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 13:04:36 +0100
Subject: [PATCH 23/67] plot all timesteps of test output to be compared to the
 expected output plot

---
 tests/tests.yml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/tests/tests.yml b/tests/tests.yml
index 91e5ee93..a9fea195 100644
--- a/tests/tests.yml
+++ b/tests/tests.yml
@@ -19,8 +19,8 @@ tests:
     -
       name: plot_test
       commands:
-        - HERE/../spider -options_file HERE/opts/blackbody50.opts -nstepsmacro 2
-        - HERE/../py/plot_spider_lite.py
+        - HERE/../spider -options_file HERE/opts/blackbody50.opts -nstepsmacro 15
+        - HERE/../py/plot_spider_lite.py --times 0,100,200,300,400,500,600,700,800,900,1000,1100,1200,1300,1400,1500
       type: exit_code
     -
       name: external_mesh_roundtrip

From 1107da370815c1909e444eaa9e49cb093a77691e Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 13:28:43 +0100
Subject: [PATCH 24/67] add quadruple precision to installation guide

---
 docs/How-to/installation.md | 150 +++++++++++++++++++++++++++++++++++-
 1 file changed, 148 insertions(+), 2 deletions(-)

diff --git a/docs/How-to/installation.md b/docs/How-to/installation.md
index 94aea4e1..796fdc3c 100644
--- a/docs/How-to/installation.md
+++ b/docs/How-to/installation.md
@@ -26,8 +26,9 @@ You need:
 - `make`;
 - `git`;
 - MPI compiler wrappers available via `mpicc`, or permission for PETSc to download MPICH automatically.
+- About 20 minutes of your time. 
 
-A basic test to ensure you have a working compiler is:
+A basic test to check you have a working compiler is:
 
 ```bash
 echo '#include<stdio.h>' > t.c && echo 'int main(){printf("It seems to work!\n");}' >> t.c && gcc t.c && ./a.out && rm -f t.c a.out
@@ -114,6 +115,151 @@ PETSC_ARCH=arch-xxx-yyy
     export PETSC_ARCH=arch-xxx-yyy
     ```
 
-
 ## Installation with quadruple precision
 
+Quadruple precision is useful for numerically demanding cases, but it is not the default installation path.
+
+!!! warning
+    The `./tools/get_spider.sh` and `./tools/get_petsc.sh` workflow described above installs the standard double-precision version of SPIDER. To build SPIDER with quadruple precision, you currently need to install SUNDIALS and PETSc manually with quadruple-precision support first, and then build SPIDER against that installation.
+
+### What is different from the standard install?
+
+For quadruple precision:
+
+- you need a **real GCC compiler**, not Apple Clang on macOS;
+- you need a **separate quadruple-precision SUNDIALS build**;
+- you then configure PETSc with `--with-precision=__float128` and point it to that SUNDIALS installation;
+- finally, you build SPIDER with `PETSC_DIR` and `PETSC_ARCH` set to that PETSc build.
+
+### 1. Check that your compiler supports quadruple precision
+
+The SPIDER docs note that quadruple precision requires a GCC compiler. On macOS, `gcc` often points to Apple Clang, which does **not** provide GNU quadruple-precision support.
+
+Check your compiler:
+
+```bash
+gcc --version
+```
+
+If the output mentions **Apple LLVM**, install GCC separately and use that compiler binary instead.
+
+A simple test is:
+
+```bash
+echo '#include<stdio.h>' > t.c && \
+echo '#include<quadmath.h>' >> t.c && \
+echo 'int main(){printf("It seems to work!\n");}' >> t.c && \
+gcc t.c && ./a.out && rm -f t.c a.out
+```
+
+If that fails, your current compiler is not suitable for the quadruple-precision build.
+
+### 2. Install SUNDIALS with quadruple precision
+
+For quadruple precision, SPIDER uses a modified SUNDIALS build rather than PETSc’s default downloaded copy. The documented workflow is: clone the modified SUNDIALS repository, configure it with CMake, and set `SUNDIALS_PRECISION=quadruple`.
+
+!!! warning "Check that CMake is available"
+    Make sure that CMake is available:
+    ```bash
+    cmake --version
+    ```
+    If it is not installed, follow the instructions [here](https://cmake.org/download/), or run:
+
+    === "MacPorts"
+
+        ```bash
+        sudo port install cmake
+        ```
+
+    === "Homebrew"
+
+        ```bash
+        brew install cmake
+        ```
+
+    === "Ubuntu / Debian"
+
+        ```bash
+        sudo apt-get install cmake
+        ```
+
+```bash
+cd /somewhere/to/install
+mkdir -p sundials-quad
+cd sundials-quad
+
+git clone https://bitbucket.org/psanan/sundials-quad src
+mkdir install build
+cd build
+cmake ../src
+ccmake .
+```
+
+In `ccmake`, set values similar to:
+
+!!! note "Using the ccmake interface"
+    When using the ``ccmake` interface, make sure you type "c" to configure once you have entered these values, then "g" to generate and exit.
+
+```
+CMAKE_C_COMPILER: gcc
+CMAKE_INSTALL_PREFIX: ../install
+EXAMPLES_INSTALL_PATH: ../install/examples
+SUNDIALS_PRECISION: quadruple
+```
+
+Then build and install:
+
+```
+make && make install
+```
+
+!!! note "C compiler"
+    Use the same C compiler here that you will use for PETSc.
+
+### 3. Install PETSc with quadruple precision
+
+```bash
+cd /somewhere/to/install
+git clone https://gitlab.com/petsc/petsc -b main petsc-quad
+cd petsc-quad
+git checkout 63b725033a15f75ded7183cf5f88ec748e60783b
+```
+
+Configure it against the SUNDIALS installation you just built:
+
+```bash
+./configure \
+  --with-debugging=0 \
+  --with-fc=0 \
+  --with-cxx=0 \
+  --with-cc=gcc \
+  --with-precision=__float128 \
+  --with-sundials=1 \
+  --with-sundials-dir=/somewhere/to/install/sundials-quad/install \
+  --download-mpich \
+  --download-f2cblaslapack \
+  --COPTFLAGS="-g -O3" \
+  --CXXOPTFLAGS="-g -O3"
+```
+
+Then follow PETSc’s terminal instructions to complete the build, and export the environment it reports:
+
+```bash
+export PETSC_DIR=/somewhere/to/install/petsc-quad
+export PETSC_ARCH=arch-xxx-yyy
+```
+
+### 4. Build SPIDER against the quadruple-precision PETSc
+
+Once `PETSC_DIR` and `PETSC_ARCH` point to your quadruple-precision PETSc build, build SPIDER normally:
+
+```bash
+cd /somewhere/to/install
+git clone https://github.com/FormingWorlds/SPIDER.git
+cd SPIDER
+
+make clean
+make -j
+```
+
+Then test your installation by following the steps in the [testing guide](test.md).
\ No newline at end of file

From 30e50cc3a95dbd79475248a2c22f517fe39aca7c Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 13:36:24 +0100
Subject: [PATCH 25/67] Make separate page for quadruple precision installation

---
 docs/How-to/installation.md           | 151 +-----------------------
 docs/How-to/quadruple_installation.md | 161 ++++++++++++++++++++++++++
 mkdocs.yml                            |   9 +-
 3 files changed, 171 insertions(+), 150 deletions(-)
 create mode 100644 docs/How-to/quadruple_installation.md

diff --git a/docs/How-to/installation.md b/docs/How-to/installation.md
index 796fdc3c..e0feae79 100644
--- a/docs/How-to/installation.md
+++ b/docs/How-to/installation.md
@@ -7,6 +7,9 @@
 
 Here we provide a short installation guide to get you up and running with SPIDER.
 
+!!! info "Quadruple precision"
+    To install SPIDER manually with quadruple precision, follow [this guide](quadruple_installation.md).
+
 The recommended workflow is:
 
 1. Set up a Conda environment
@@ -115,151 +118,3 @@ PETSC_ARCH=arch-xxx-yyy
     export PETSC_ARCH=arch-xxx-yyy
     ```
 
-## Installation with quadruple precision
-
-Quadruple precision is useful for numerically demanding cases, but it is not the default installation path.
-
-!!! warning
-    The `./tools/get_spider.sh` and `./tools/get_petsc.sh` workflow described above installs the standard double-precision version of SPIDER. To build SPIDER with quadruple precision, you currently need to install SUNDIALS and PETSc manually with quadruple-precision support first, and then build SPIDER against that installation.
-
-### What is different from the standard install?
-
-For quadruple precision:
-
-- you need a **real GCC compiler**, not Apple Clang on macOS;
-- you need a **separate quadruple-precision SUNDIALS build**;
-- you then configure PETSc with `--with-precision=__float128` and point it to that SUNDIALS installation;
-- finally, you build SPIDER with `PETSC_DIR` and `PETSC_ARCH` set to that PETSc build.
-
-### 1. Check that your compiler supports quadruple precision
-
-The SPIDER docs note that quadruple precision requires a GCC compiler. On macOS, `gcc` often points to Apple Clang, which does **not** provide GNU quadruple-precision support.
-
-Check your compiler:
-
-```bash
-gcc --version
-```
-
-If the output mentions **Apple LLVM**, install GCC separately and use that compiler binary instead.
-
-A simple test is:
-
-```bash
-echo '#include<stdio.h>' > t.c && \
-echo '#include<quadmath.h>' >> t.c && \
-echo 'int main(){printf("It seems to work!\n");}' >> t.c && \
-gcc t.c && ./a.out && rm -f t.c a.out
-```
-
-If that fails, your current compiler is not suitable for the quadruple-precision build.
-
-### 2. Install SUNDIALS with quadruple precision
-
-For quadruple precision, SPIDER uses a modified SUNDIALS build rather than PETSc’s default downloaded copy. The documented workflow is: clone the modified SUNDIALS repository, configure it with CMake, and set `SUNDIALS_PRECISION=quadruple`.
-
-!!! warning "Check that CMake is available"
-    Make sure that CMake is available:
-    ```bash
-    cmake --version
-    ```
-    If it is not installed, follow the instructions [here](https://cmake.org/download/), or run:
-
-    === "MacPorts"
-
-        ```bash
-        sudo port install cmake
-        ```
-
-    === "Homebrew"
-
-        ```bash
-        brew install cmake
-        ```
-
-    === "Ubuntu / Debian"
-
-        ```bash
-        sudo apt-get install cmake
-        ```
-
-```bash
-cd /somewhere/to/install
-mkdir -p sundials-quad
-cd sundials-quad
-
-git clone https://bitbucket.org/psanan/sundials-quad src
-mkdir install build
-cd build
-cmake ../src
-ccmake .
-```
-
-In `ccmake`, set values similar to:
-
-!!! note "Using the ccmake interface"
-    When using the ``ccmake` interface, make sure you type "c" to configure once you have entered these values, then "g" to generate and exit.
-
-```
-CMAKE_C_COMPILER: gcc
-CMAKE_INSTALL_PREFIX: ../install
-EXAMPLES_INSTALL_PATH: ../install/examples
-SUNDIALS_PRECISION: quadruple
-```
-
-Then build and install:
-
-```
-make && make install
-```
-
-!!! note "C compiler"
-    Use the same C compiler here that you will use for PETSc.
-
-### 3. Install PETSc with quadruple precision
-
-```bash
-cd /somewhere/to/install
-git clone https://gitlab.com/petsc/petsc -b main petsc-quad
-cd petsc-quad
-git checkout 63b725033a15f75ded7183cf5f88ec748e60783b
-```
-
-Configure it against the SUNDIALS installation you just built:
-
-```bash
-./configure \
-  --with-debugging=0 \
-  --with-fc=0 \
-  --with-cxx=0 \
-  --with-cc=gcc \
-  --with-precision=__float128 \
-  --with-sundials=1 \
-  --with-sundials-dir=/somewhere/to/install/sundials-quad/install \
-  --download-mpich \
-  --download-f2cblaslapack \
-  --COPTFLAGS="-g -O3" \
-  --CXXOPTFLAGS="-g -O3"
-```
-
-Then follow PETSc’s terminal instructions to complete the build, and export the environment it reports:
-
-```bash
-export PETSC_DIR=/somewhere/to/install/petsc-quad
-export PETSC_ARCH=arch-xxx-yyy
-```
-
-### 4. Build SPIDER against the quadruple-precision PETSc
-
-Once `PETSC_DIR` and `PETSC_ARCH` point to your quadruple-precision PETSc build, build SPIDER normally:
-
-```bash
-cd /somewhere/to/install
-git clone https://github.com/FormingWorlds/SPIDER.git
-cd SPIDER
-
-make clean
-make -j
-```
-
-Then test your installation by following the steps in the [testing guide](test.md).
\ No newline at end of file
diff --git a/docs/How-to/quadruple_installation.md b/docs/How-to/quadruple_installation.md
new file mode 100644
index 00000000..23b3d76f
--- /dev/null
+++ b/docs/How-to/quadruple_installation.md
@@ -0,0 +1,161 @@
+# Installation with quadruple precision
+
+Quadruple precision is useful for numerically demanding cases, but it is not the default installation path.
+
+!!! warning
+    The `./tools/get_spider.sh` and `./tools/get_petsc.sh` workflow described above installs the standard double-precision version of SPIDER. To build SPIDER with quadruple precision, you currently need to install SUNDIALS and PETSc manually with quadruple-precision support first, and then build SPIDER against that installation.
+
+## What is different from the standard install?
+
+For quadruple precision:
+
+- you need a **real GCC compiler**, not Apple Clang on macOS;
+- you need a **separate quadruple-precision SUNDIALS build**;
+- you then configure PETSc with `--with-precision=__float128` and point it to that SUNDIALS installation;
+- finally, you build SPIDER with `PETSC_DIR` and `PETSC_ARCH` set to that PETSc build.
+
+## 1. Check that your compiler supports quadruple precision
+
+The SPIDER docs note that quadruple precision requires a GCC compiler. On macOS, `gcc` often points to Apple Clang, which does **not** provide GNU quadruple-precision support.
+
+Check your compiler:
+
+```bash
+gcc --version
+```
+
+If the output mentions **Apple LLVM**, install GCC separately and use that compiler binary instead.
+
+A simple test is:
+
+```bash
+echo '#include<stdio.h>' > t.c && \
+echo '#include<quadmath.h>' >> t.c && \
+echo 'int main(){printf("It seems to work!\n");}' >> t.c && \
+gcc t.c && ./a.out && rm -f t.c a.out
+```
+
+If that fails, your current compiler is not suitable for the quadruple-precision build.
+
+## 2. Install SUNDIALS with quadruple precision
+
+For quadruple precision, SPIDER uses a modified SUNDIALS build rather than PETSc’s default downloaded copy. The documented workflow is: clone the modified SUNDIALS repository, configure it with CMake, and set `SUNDIALS_PRECISION=quadruple`.
+
+!!! warning "Check that CMake is available"
+    Make sure that CMake is available:
+    ```bash
+    cmake --version
+    ```
+    If it is not installed, follow the instructions [here](https://cmake.org/download/), or run:
+
+    === "MacPorts"
+
+        ```bash
+        sudo port install cmake
+        ```
+
+    === "Homebrew"
+
+        ```bash
+        brew install cmake
+        ```
+
+    === "Ubuntu / Debian"
+
+        ```bash
+        sudo apt-get install cmake
+        ```
+
+```bash
+cd /somewhere/to/install
+mkdir -p sundials-quad
+cd sundials-quad
+
+git clone https://bitbucket.org/psanan/sundials-quad src
+mkdir install build
+cd build
+cmake ../src
+ccmake .
+```
+
+In `ccmake`, set values similar to:
+
+!!! note "Using the ccmake interface"
+    When using the ``ccmake` interface, make sure you type "c" to configure once you have entered these values, then "g" to generate and exit.
+
+```
+CMAKE_C_COMPILER: gcc
+CMAKE_INSTALL_PREFIX: ../install
+EXAMPLES_INSTALL_PATH: ../install/examples
+SUNDIALS_PRECISION: quadruple
+```
+
+Then build and install:
+
+```
+make && make install
+```
+
+!!! note "C compiler"
+    Use the same C compiler here that you will use for PETSc.
+
+## 3. Install PETSc with quadruple precision
+
+Install the pinned snapshot if interested in reproducing previous results. Otherwise, install PETSc 3.19.
+
+=== "Pinned SPIDER-documented commit"
+
+    ```bash
+    cd /somewhere/to/install
+    git clone https://gitlab.com/petsc/petsc -b main petsc-quad
+    cd petsc-quad
+    git checkout 63b725033a15f75ded7183cf5f88ec748e60783b
+    ```
+
+=== "PETSc 3.19"
+
+    ```bash
+    cd /somewhere/to/install
+    git clone https://gitlab.com/petsc/petsc petsc-3.19
+    cd petsc-3.19
+    git checkout v3.19.6
+    ```
+
+Configure it against the SUNDIALS installation you just built:
+
+```bash
+./configure \
+  --with-debugging=0 \
+  --with-fc=0 \
+  --with-cxx=0 \
+  --with-cc=gcc \
+  --with-precision=__float128 \
+  --with-sundials=1 \
+  --with-sundials-dir=/somewhere/to/install/sundials-quad/install \
+  --download-mpich \
+  --download-f2cblaslapack \
+  --COPTFLAGS="-g -O3" \
+  --CXXOPTFLAGS="-g -O3"
+```
+
+Then follow PETSc’s terminal instructions to complete the build, and export the environment it reports:
+
+```bash
+export PETSC_DIR=/somewhere/to/install/petsc-quad
+export PETSC_ARCH=arch-xxx-yyy
+```
+
+## 4. Build SPIDER against the quadruple-precision PETSc
+
+Once `PETSC_DIR` and `PETSC_ARCH` point to your quadruple-precision PETSc build, build SPIDER normally:
+
+```bash
+cd /somewhere/to/install
+git clone https://github.com/FormingWorlds/SPIDER.git
+cd SPIDER
+
+make clean
+make -j
+```
+
+Then test your installation by following the steps in the [testing guide](test.md).
\ No newline at end of file
diff --git a/mkdocs.yml b/mkdocs.yml
index ad9d848a..21198bcd 100644
--- a/mkdocs.yml
+++ b/mkdocs.yml
@@ -8,14 +8,18 @@ copyright: '© 2023-2026 <a href="https://formingworlds.space">Forming Worlds La
 nav:
   - Home: 
     - About: index.md
+    - Getting started: getting_started.md
 
   - How-to guides:
-      - Installation: How-to/installation.md
+      - Installation: 
+        - Quick installation: How-to/installation.md
+        - Quadruple precision: How-to/quadruple_installation.md
+      - Testing: How-to/test.md
 
   - Explanations:
       - Model overview:
         - Thermodynamics: Explanations/basic_thermodynamics.md
-        - Conservation of chemical species: Explanations/transport.md
+        - Mass conservation and energy transport: Explanations/transport.md
 
   - Reference:
       - Publications: Reference/publications.md
@@ -93,6 +97,7 @@ markdown_extensions:
   - pymdownx.extra
   - pymdownx.arithmatex:
       generic: true
+  - pymdownx.superfences
   - pymdownx.tabbed:
       alternate_style: true
   - pymdownx.details

From 6d8648ab72dcaa42cc7bd2836be59a681bd4b5f5 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 13:42:25 +0100
Subject: [PATCH 26/67] place generated plots in plots/ directory; currently
 the plots are hard to find as they are placed in the root directory

---
 py/plot_spider_lite.py | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/py/plot_spider_lite.py b/py/plot_spider_lite.py
index dad724e0..859896bb 100755
--- a/py/plot_spider_lite.py
+++ b/py/plot_spider_lite.py
@@ -482,7 +482,11 @@ def figure_interior(indir="output", time=None):
     labels = ("{:.2e}".format(time) for time in myjson_o.time_l)
     axs[1][1].legend(handles, labels, ncol=2, title="Time (yrs)")
 
-    fig.savefig("interior.pdf")
+    # create output directory if it does not exist
+    os.makedirs("plots", exist_ok=True)
+
+    # save figure in plots directory
+    fig.savefig(os.path.join("plots", "interior.pdf"))
 
 
 # ===================================================================

From a95e2d34bc5a8ccc2540bb03f11926b7cc6f0f18 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 13:43:38 +0100
Subject: [PATCH 27/67] add a very basic tutorial

---
 docs/Tutorials/first_run.md | 57 +++++++++++++++++++++++++++++++++++++
 1 file changed, 57 insertions(+)
 create mode 100644 docs/Tutorials/first_run.md

diff --git a/docs/Tutorials/first_run.md b/docs/Tutorials/first_run.md
new file mode 100644
index 00000000..e8d9ba5e
--- /dev/null
+++ b/docs/Tutorials/first_run.md
@@ -0,0 +1,57 @@
+# Tutorial: first SPIDER run
+
+This page walks you through a minimal SPIDER run, from compile to quick visualization.
+
+!!! info "Prerequisites"
+    - You have installed PETSc and SPIDER by going through the [installation guide](../How-to/installation.md). 
+    - You have a working C compiler. 
+    - Preferably: you are in a Conda environment with python version 3.12.
+
+## 1. Run a known example
+
+Use one of the provided options files:
+
+```bash
+./spider -options_file tests/opts/blackbody50.opts
+```
+
+This writes model output to the default output directory (typically `output/`).
+
+!!! info "Runtime" 
+    A first run on a laptop/workstation typically finishes in seconds to a few minutes, depending on CPU and PETSc settings.
+
+To quickly verify output structure:
+
+```bash
+ls output
+```
+You should see text files with radial profiles and time-series data.
+
+Expected signs of success:
+
+- `output` exists and is non-empty.
+- Multiple text files are produced (for example, interior profile and time-series outputs).
+- No PETSc crash/solver error is printed to terminal.
+
+## 3. Make a quick plot
+
+```bash
+python py/plot_spider_lite.py -h
+python py/plot_spider_lite.py -d output
+```
+
+The plotting script generates a basic figure of interior profiles from your run output inside the directory `plots/`. 
+
+## 4. Next steps
+
+- Try a different options file in `tests/opts/`.
+- Compare your run output against files in `tests/expected_output/`.
+
+## Common first-run issues
+
+- `PETSC_DIR` or `PETSC_ARCH` not set:
+  Re-export them in your shell and rebuild.
+- `./spider` not found:
+  Build failed or you are not in the project root.
+- Plot script fails:
+  Install Python dependencies from `py/requirements.txt`.
\ No newline at end of file

From 1ac7bda6d73184c012cff7d14a91c28224bddf40 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 13:44:18 +0100
Subject: [PATCH 28/67] add first run tutorial to navigation

---
 mkdocs.yml | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/mkdocs.yml b/mkdocs.yml
index 21198bcd..c0ebc3cc 100644
--- a/mkdocs.yml
+++ b/mkdocs.yml
@@ -16,6 +16,9 @@ nav:
         - Quadruple precision: How-to/quadruple_installation.md
       - Testing: How-to/test.md
 
+  - Tutorials:
+      - First run: Tutorials/first_run.md
+
   - Explanations:
       - Model overview:
         - Thermodynamics: Explanations/basic_thermodynamics.md

From 69152f6f0f43fbfe37ff076d9842856acce8e31d Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 14:06:28 +0100
Subject: [PATCH 29/67] update getting started with tutorial

---
 docs/getting_started.md | 16 +++++++++++++---
 1 file changed, 13 insertions(+), 3 deletions(-)

diff --git a/docs/getting_started.md b/docs/getting_started.md
index 08f35c2b..7004a181 100644
--- a/docs/getting_started.md
+++ b/docs/getting_started.md
@@ -8,13 +8,17 @@
 Here is the quickest path to getting started:
 
 1. **Install SPIDER**  
-   Follow the installation steps and download necessary data. <br>
+   Follow the installation steps. <br>
    → [Installation guide](How-to/installation.md)
 
 2. **Test SPIDER** <br>
     Test the basic functionality of SPIDER. <br>
     → [Test guide](How-to/test.md)
 
+3. **Run your first model** <br>
+    Follow a minimal example run and generate a quick plot. <br>
+    → [First run tutorial](Tutorials/first_run.md)
+
 ---
 
 ## What do you want to do?
@@ -25,15 +29,21 @@ Here is the quickest path to getting started:
 
     [Go to installation guide](How-to/installation.md)
 
+-   :material-test-tube: **Test SPIDER**
+
+    [Go to testing guide](How-to/test.md)
 
--   :material-rocket-launch: **Test SPIDER**
+-   :material-rocket-launch: **Run SPIDER**
 
-    [Go to usage](How-to/test.md)
+    [Go to tutorials](Tutorials/first_run.md)
 
 -   :material-book-open-variant: **Understand the model**
 
     [Go to model overview](Explanations/basic_thermodynamics.md)
 
+-   :material-bookshelf: **Check SPIDER publications**
+
+    [Go to publications](Reference/publications.md)
 
 -   :material-github: **Contribute / browse code**
 

From a45a150ce95c2991d34bff42e4f397601022cff2 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 14:06:50 +0100
Subject: [PATCH 30/67] remove getting started from homepage

---
 docs/index.md | 8 --------
 1 file changed, 8 deletions(-)

diff --git a/docs/index.md b/docs/index.md
index 7a025b5a..38aa6a57 100644
--- a/docs/index.md
+++ b/docs/index.md
@@ -20,14 +20,6 @@ SPIDER is a 1-D parameterised interior dynamics code for rocky planets with molt
 !!! note 
     This documentation describes the version of SPIDER as part of the [PROTEUS Framework](https://proteus-framework.org/proteus). For the original SPIDER code, see [djbower/SPIDER](https://github.com/djbower/spider).
 
-## Getting started
-
-- [Installation guide](How-to/installation.md)
-- [Publications](Reference/publications.md)
-- [Model overview](Explanations/model.md)
-- [Source code](https://github.com/FormingWorlds/SPIDER)
-- [Contact](Community/contact.md)
-
 If you plan to contribute to SPIDER, please read our [Code of Conduct](Community/CODE_OF_CONDUCT.md).
 If you are running into problems, please do not hesitate to raise an [Issue](https://github.com/FormingWorlds/SPIDER/issues).
 

From f2b235e8fde2d5b49a13283f772f64aaf2b84d66 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 14:07:10 +0100
Subject: [PATCH 31/67] remoe install_spider, we use get_spider

---
 tools/install_spider.sh | 292 ----------------------------------------
 1 file changed, 292 deletions(-)
 delete mode 100644 tools/install_spider.sh

diff --git a/tools/install_spider.sh b/tools/install_spider.sh
deleted file mode 100644
index ae1cf641..00000000
--- a/tools/install_spider.sh
+++ /dev/null
@@ -1,292 +0,0 @@
-#!/usr/bin/env bash
-# =============================================================================
-# install_spider.sh — Compile SPIDER against a local or external PETSc install
-# =============================================================================
-#
-# Builds the current SPIDER checkout in-place. Unlike the PROTEUS helper
-# script, this script does not clone SPIDER from GitHub; it assumes it is being
-# run from within an existing SPIDER repository.
-#
-# This script lives inside the SPIDER repository:
-#
-#   SPIDER/
-#   ├── tools/
-#   │   └── install_spider.sh
-#   ├── Makefile
-#   └── ...
-#
-# PETSc may be provided in either of two ways:
-#
-#   1. Default local install:
-#        <SPIDER repo>/petsc-3.24.5/
-#      This is the location created by ./tools/get_petsc.sh
-#
-#   2. External PETSc install:
-#      Set PETSC_DIR and optionally PETSC_ARCH before running this script.
-#
-# Usage:
-#   bash tools/install_spider.sh
-#
-# Examples:
-#   bash tools/get_petsc.sh
-#   bash tools/install_spider.sh
-#
-#   export PETSC_DIR=/path/to/petsc-3.24.5
-#   export PETSC_ARCH=arch-linux-c-opt
-#   bash tools/install_spider.sh
-#
-# Supported platforms:
-#   - macOS 10.15 (Catalina) and later, Intel and Apple Silicon
-#   - Linux (Ubuntu, Debian, Fedora/RHEL, HPC clusters)
-#
-# Prerequisites:
-#   - PETSc must already be configured and built
-#   - C compiler accessible via MPI wrapper (mpicc)
-#   - make
-#
-# Environment used by this script:
-#   PETSC_DIR  = path to PETSc installation
-#   PETSC_ARCH = arch-{linux,darwin}-c-opt unless already set
-#
-# Output after completion:
-#   Binary: <SPIDER repo>/spider
-#
-# =============================================================================
-
-set -Eeuo pipefail
-
-petsc_version="3.24.5"
-
-# -----------------------------------------------------------------------------
-# Portable realpath: macOS <13 (Catalina through Monterey) does not ship
-# GNU coreutils realpath. Fall back to python3, which is commonly available.
-# -----------------------------------------------------------------------------
-portable_realpath() {
-    if command -v realpath >/dev/null 2>&1; then
-        realpath "$1"
-    else
-        python3 -c "import os,sys; print(os.path.realpath(sys.argv[1]))" "$1"
-    fi
-}
-
-# -----------------------------------------------------------------------------
-# Error handling: report which step failed on any non-zero exit
-# -----------------------------------------------------------------------------
-current_step="initialising"
-on_error() {
-    local rc=$?
-    echo ""
-    echo "========================================"
-    echo " ERROR: SPIDER installation failed"
-    echo ""
-    echo " Step that failed: $current_step"
-    echo " Command:          $BASH_COMMAND"
-    echo " Exit code:        $rc"
-    echo ""
-    echo " Troubleshooting:"
-    case "$current_step" in
-        *"Validating PETSc"*)
-            echo "   - Verify PETSc exists at PETSC_DIR"
-            echo "   - Check for libpetsc in \$PETSC_DIR/\$PETSC_ARCH/lib"
-            echo "   - Re-run bash tools/get_petsc.sh if PETSc is incomplete"
-            ;;
-        *"Verifying build tools"*)
-            echo "   - Ensure mpicc is installed and on PATH"
-            echo "   - Ensure make is installed"
-            echo "   - On macOS: install MPI with 'brew install open-mpi'"
-            ;;
-        *"Building"*)
-            echo "   - Check the compiler output above for errors"
-            echo "   - Verify PETSc is intact: ls \$PETSC_DIR/\$PETSC_ARCH/lib/libpetsc.*"
-            echo "   - Verify mpicc is working: mpicc --version"
-            echo "   - On macOS: ensure SDKROOT is set (xcrun --show-sdk-path)"
-            ;;
-        *"Verif"*)
-            echo "   - The build completed without make errors but no binary was produced"
-            echo "   - This may indicate a linker failure or unexpected Makefile target"
-            echo "   - Try rebuilding with verbose output: make V=1"
-            ;;
-        *)
-            echo "   - Review the output above for the failing command"
-            ;;
-    esac
-    echo ""
-    echo " PETSc environment used:"
-    echo "   PETSC_DIR  = ${PETSC_DIR:-<not set>}"
-    echo "   PETSC_ARCH = ${PETSC_ARCH:-<not set>}"
-    echo "========================================"
-}
-trap on_error ERR
-
-# -----------------------------------------------------------------------------
-# 1. Determine SPIDER repo root
-# -----------------------------------------------------------------------------
-current_step="Determining repository root"
-
-# Derive the repo root from this script's location (tools/install_spider.sh).
-# This avoids dependence on the caller's current working directory.
-script_dir="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
-repo_root="$(dirname "$script_dir")"
-
-# -----------------------------------------------------------------------------
-# 2. Detect platform and determine default PETSC_ARCH
-# -----------------------------------------------------------------------------
-current_step="Detecting platform"
-
-if [[ "$OSTYPE" == "linux"* ]]; then
-    default_petsc_arch="arch-linux-c-opt"
-elif [[ "$OSTYPE" == "darwin"* ]]; then
-    default_petsc_arch="arch-darwin-c-opt"
-else
-    echo "ERROR: Unsupported OS type '$OSTYPE'. Only Linux and macOS are supported."
-    exit 1
-fi
-
-# -----------------------------------------------------------------------------
-# 3. Locate and validate PETSc installation
-# -----------------------------------------------------------------------------
-current_step="Validating PETSc installation"
-
-# If PETSC_DIR is already set in the environment, respect it.
-# Otherwise, default to <repo_root>/petsc-<version>, which is where
-# get_petsc.sh installs PETSc.
-if [[ -n "${PETSC_DIR:-}" ]]; then
-    PETSC_DIR="$(portable_realpath "$PETSC_DIR")"
-else
-    PETSC_DIR="$repo_root/petsc-${petsc_version}"
-fi
-
-# If PETSC_ARCH is already set in the environment, respect it.
-# Otherwise, use the platform-specific default.
-if [[ -n "${PETSC_ARCH:-}" ]]; then
-    PETSC_ARCH="$PETSC_ARCH"
-else
-    PETSC_ARCH="$default_petsc_arch"
-fi
-
-export PETSC_DIR
-export PETSC_ARCH
-
-echo "PETSC_DIR  = $PETSC_DIR"
-echo "PETSC_ARCH = $PETSC_ARCH"
-
-# Verify PETSc directory exists
-if [[ ! -d "$PETSC_DIR" ]]; then
-    echo "ERROR: PETSc directory not found at $PETSC_DIR."
-    echo "Run bash tools/get_petsc.sh first, or set PETSC_DIR explicitly."
-    exit 1
-fi
-
-# Verify PETSc was actually built (not just downloaded/configured).
-# The library name varies by platform:
-#   macOS:  libpetsc.dylib
-#   Linux:  libpetsc.so or libpetsc.so.X.Y
-petsc_lib_dir="$PETSC_DIR/$PETSC_ARCH/lib"
-petsc_lib_found=false
-for f in "$petsc_lib_dir"/libpetsc.*; do
-    if [[ -f "$f" ]]; then
-        petsc_lib_found=true
-        break
-    fi
-done
-if [[ "$petsc_lib_found" != "true" ]]; then
-    echo "ERROR: PETSc library not found in $petsc_lib_dir."
-    echo "PETSc may have been downloaded but not compiled successfully."
-    echo "Re-run bash tools/get_petsc.sh to rebuild."
-    exit 1
-fi
-
-# Verify PETSc's Makefile includes exist (required by SPIDER's Makefile)
-petsc_conf_dir="$PETSC_DIR/lib/petsc/conf"
-if [[ ! -f "$petsc_conf_dir/variables" ]] || \
-   [[ ! -f "$petsc_conf_dir/rules" ]]; then
-    echo "ERROR: PETSc configuration files not found in $petsc_conf_dir."
-    echo "The PETSc installation appears incomplete. Re-run bash tools/get_petsc.sh."
-    exit 1
-fi
-
-# -----------------------------------------------------------------------------
-# 4. macOS-specific environment setup
-# -----------------------------------------------------------------------------
-if [[ "$OSTYPE" == "darwin"* ]]; then
-    # Set SDKROOT so the compiler can find macOS system headers.
-    # Required on Catalina+ where headers are no longer in /usr/include.
-    if command -v xcrun >/dev/null 2>&1; then
-        export SDKROOT
-        SDKROOT="$(xcrun --show-sdk-path)"
-        echo "SDKROOT    = $SDKROOT"
-    fi
-fi
-
-# -----------------------------------------------------------------------------
-# 5. Verify build tools are available
-# -----------------------------------------------------------------------------
-current_step="Verifying build tools"
-
-if ! command -v mpicc >/dev/null 2>&1; then
-    echo "ERROR: mpicc not found. A C compiler with MPI support is required."
-    if [[ "$OSTYPE" == "darwin"* ]]; then
-        echo "Install via Homebrew: brew install open-mpi"
-    else
-        echo "Install via package manager, e.g.: sudo apt install libopenmpi-dev"
-    fi
-    exit 1
-fi
-
-if ! command -v make >/dev/null 2>&1; then
-    echo "ERROR: make not found. Install build tools for your platform."
-    exit 1
-fi
-
-# -----------------------------------------------------------------------------
-# 6. Build SPIDER
-# -----------------------------------------------------------------------------
-current_step="Building SPIDER (make)"
-
-# Determine number of parallel jobs.
-# Uses nproc (Linux) or sysctl (macOS) to detect available CPU cores.
-if command -v nproc >/dev/null 2>&1; then
-    njobs="$(nproc)"
-elif command -v sysctl >/dev/null 2>&1; then
-    njobs="$(sysctl -n hw.ncpu)"
-else
-    njobs=2
-fi
-
-echo ""
-echo "Building SPIDER ($njobs parallel jobs)..."
-
-olddir="$(pwd)"
-cd "$repo_root"
-
-make -j "$njobs"
-
-# -----------------------------------------------------------------------------
-# 7. Verify the build produced the SPIDER binary
-# -----------------------------------------------------------------------------
-current_step="Verifying SPIDER binary"
-
-if [[ ! -x "$repo_root/spider" ]]; then
-    echo "ERROR: SPIDER binary not found after build."
-    echo "Check the build output above for compilation errors."
-    cd "$olddir"
-    exit 1
-fi
-
-spider_version="$("$repo_root/spider" --help 2>&1 | head -1 || true)"
-echo ""
-echo "Build successful: $spider_version"
-
-# -----------------------------------------------------------------------------
-# 8. Done
-# -----------------------------------------------------------------------------
-cd "$olddir"
-
-echo ""
-echo "========================================"
-echo " SPIDER installation complete."
-echo ""
-echo " Binary: $(portable_realpath "$repo_root/spider")"
-echo " PETSC_DIR  = $PETSC_DIR"
-echo " PETSC_ARCH = $PETSC_ARCH"
-echo "========================================"
\ No newline at end of file

From cdb107f4bd792256f35bd0a7512d09da326504de Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 14:07:26 +0100
Subject: [PATCH 32/67] update plots info

---
 docs/How-to/test.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/How-to/test.md b/docs/How-to/test.md
index a248b43a..e67b9fc8 100644
--- a/docs/How-to/test.md
+++ b/docs/How-to/test.md
@@ -110,7 +110,7 @@ The `plot_test` checks that the Python plotting script runs without error. If it
 python py/plot_spider_lite.py -d test_dir/blackbody50_output/sandbox/output
 ```
 
-This generates a file called `interior.pdf` into the root directory. 
+This generates a file called `interior.pdf` into a `plots/` directory. 
 
 If need, install missing dependencies:
 

From f6d146e83e544b9f13ef5a8ff2fb90f2d516c54e Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 14:32:56 +0100
Subject: [PATCH 33/67] Translate all files in notes/ directory to markdown
 files as they are (spelling and inconsistenties might be copied from notes/
 and needs to be checked)

---
 docs/Explanations/abe1993.md              |  98 +++++++
 docs/Explanations/atmosphere.md           | 150 +++++++++++
 docs/Explanations/basic_thermodynamics.md |   2 +-
 docs/Explanations/boundary_conditions.md  |  91 +++++++
 docs/Explanations/hybrid_eos.md           |  86 +++++++
 docs/Explanations/internal_heating.md     |  39 +++
 docs/Explanations/mass_coordinates.md     | 109 ++++++++
 docs/Explanations/material_properties.md  | 296 ++++++++++++++++++++++
 docs/Explanations/parameterised_fluxes.md |  97 +++++++
 docs/Explanations/toy_model.md            | 124 +++++++++
 10 files changed, 1091 insertions(+), 1 deletion(-)
 create mode 100644 docs/Explanations/abe1993.md
 create mode 100644 docs/Explanations/atmosphere.md
 create mode 100644 docs/Explanations/boundary_conditions.md
 create mode 100644 docs/Explanations/hybrid_eos.md
 create mode 100644 docs/Explanations/internal_heating.md
 create mode 100644 docs/Explanations/mass_coordinates.md
 create mode 100644 docs/Explanations/material_properties.md
 create mode 100644 docs/Explanations/parameterised_fluxes.md
 create mode 100644 docs/Explanations/toy_model.md

diff --git a/docs/Explanations/abe1993.md b/docs/Explanations/abe1993.md
new file mode 100644
index 00000000..b6c75490
--- /dev/null
+++ b/docs/Explanations/abe1993.md
@@ -0,0 +1,98 @@
+---
+tags:
+  - phase separation
+  - magma ocean
+  - thermal evolution
+---
+
+# SPIDER: model overview
+
+Here you can find a detailed overview of the SPIDER formulation.
+
+!!! note 
+    This model overview is taken from the [notes](https://github.com/FormingWorlds/SPIDER/tree/main/notes/) and contains an extended description of the equations and derivations related to the SPIDER code. It is still **work in progress.** 
+
+Notes specific to derivations in [^cite-ABE93].
+
+## Phase Separation
+
+Under the assumption of no melting/solidification, melt-solid separation is treated as a mass-transfer process. Average density of mixture:
+
+$$\frac{1}{\rho} = \frac{1}{\rho_s}(1-\phi)+\frac{1}{\rho_m}\phi$$
+
+where $\phi$ is mass fraction of melt.
+
+The masses of solid and melt phases per unit volume are:
+
+$$\rho_s^\ast \equiv (1-\phi) \rho = \frac{\rho_s \rho_m (1-\phi)}{\rho_s \phi + \rho_m(1-\phi)}$$
+
+$$\rho_m^\ast \equiv \phi \rho = \frac{\rho_s \rho_m \phi}{\rho_s \phi + \rho_m(1-\phi)}$$
+
+Define the velocity of the local barycenter:
+
+$$v \equiv \phi v_m + (1-\phi) v_s$$
+
+And the vertical mass flux of melt relative to the barycenter:
+
+$$J_m \equiv \rho \phi (1-\phi)(v_m-v_s)$$
+
+The phase separation equation becomes:
+
+$$\frac{\partial \phi}{\partial t} + v \frac{\partial \phi}{\partial z} = \frac{\rho_m \rho_s}{\rho (\rho_s-\rho_m)} \frac{\partial v}{\partial z} = - \frac{1}{\rho} \frac{\partial J_m}{\partial z}$$
+
+## Time Scale
+
+Characteristic time scale $\tau$ of melt-solid separation for a partially molten layer of thickness $L$:
+
+$$\tau = \frac{\rho L}{2 J_m} \min (\phi_0, 1-\phi_0 )$$
+
+## Impact Stirring
+
+During planetary accretion, planetesimal impacts stirred the mantle. Assuming a roughly linear accretion rate:
+
+$$\frac{dm}{dt} \sim \frac{M_E}{\tau_{acc}}$$
+
+The impactor mass distribution is:
+
+$$\frac{dN}{dm} = {K_{max}\left(\frac{m}{M_{max}}\right)^{-q}}$$
+
+with $q=1.5$ and $M_{max}=0.1 M_E$.
+
+The depth-dependent impact stirring timescale is:
+
+$$\tau_{s}(d) = \frac{\tau_{acc}}{N_{s}(d)}$$
+
+where $N_{s}$ is the effective number of complete stirring events at depth $d$.
+
+## Thermal Evolution of a Magma Ocean
+
+The energy (enthalpy) balance equation:
+
+$$\frac{\partial H}{\partial t} = - \frac{1}{\rho}\nabla \cdot \vec{J_{tot}} + \Delta V_m|g|\vec{J_m} \cdot \hat{r} + q_{heat}$$
+
+The total heat flux is a combination of sensible and latent heat:
+
+$$J_{tot} = J_q + T\Delta S_m J_m$$
+
+The melt fraction can be approximated as:
+
+$$\phi(H) = \frac{H - H_{sol}}{T\Delta S_m(P)}$$
+
+for $H_{sol} < H < H_{liq}$.
+
+Key assumptions for single-component modeling:
+- Use a single component melting curve roughly corresponding to the 50% solidus
+- Entropy of melting adjusted to ensure bounds match realistic mantle
+- Use realistic heat capacity and density values for both phases
+- Chemical differentiation negligible (second order effect)
+- Thermal range of partially molten region (~200 K) small compared to mantle temperature difference (~2500 K)
+
+## Gravitational potential energy
+
+The gravitational potential energy per unit mass is:
+
+$$E_{\rm grav} = - \frac{G M(r)}{r} = - |g(r)|r$$
+
+Melting influences gravitational potential energy through its effect on $g(r)$. However, since $g(r)$ is an integrated quantity it is not sensitive to small changes in density distribution. We therefore neglect changes in $E_{\mathrm{grav}}$ for silicate melting in a magma ocean.
+
+[^cite-ABE93]: Yutaka Abe, *Thermal Evolution and Chemical Differentiation of the Terrestrial Magma Ocean*, Evolution of the Earth and Planets, 1993.
diff --git a/docs/Explanations/atmosphere.md b/docs/Explanations/atmosphere.md
new file mode 100644
index 00000000..3930cbaa
--- /dev/null
+++ b/docs/Explanations/atmosphere.md
@@ -0,0 +1,150 @@
+---
+tags:
+  - volatiles
+  - outgassing
+  - atmospheric escape
+---
+
+# SPIDER: model overview
+
+Here you can find a detailed overview of the SPIDER formulation.
+
+!!! note 
+    This model overview is taken from the [notes](https://github.com/FormingWorlds/SPIDER/tree/main/notes/) and contains an extended description of the equations and derivations related to the SPIDER code. It is still **work in progress.** 
+
+## Volatile Mass Balance
+
+The mass balance of a given volatile in the interior [^cite-LMC13] is:
+
+$$X_v^s M^s + X_v^l M^l + X_v^g M^g + m_v^e + m_v^o + m_v^r = X_v^{\rm init} M^m$$
+
+where superscripts $s$, $l$, $g$, $e$, $o$, $t$ denote solid, liquid (melt), gas, escaped, ocean, and total. **Only solid, liquid, and atmosphere are physical reservoirs.**
+
+The partition coefficient relates volatile concentrations:
+
+$$k_v = \frac{X_v^s}{X_v}$$
+
+### Atmospheric mass
+
+The total atmospheric mass of $q$ species composes as:
+
+$$m_t^g = \frac{4 \pi R_p^2}{g} P_s$$
+
+where $R_p$ is planetary radius and $P_s$ is surface pressure.
+
+The mass of a given volatile species is:
+
+$$m_v^g = 4 \pi R_p^2 \left( \frac{\mu_v^g}{\bar{\mu}} \right) \frac{p_v}{g}$$
+
+Partial pressure follows a modified (power-law) Henry's law:
+
+$$p_v ( X_v ) = \left( \frac{X_v}{\alpha_v} \right)^{\beta_v}$$
+
+In SPIDER we use scaled mass (omitting the $4 \pi$ factor):
+
+$$X_v (k_v M^s + M^l) + \frac{R_p^2}{g} \left( \frac{\mu_v^g}{\bar{\mu}} \right) p_v + m_v^e + m_v^o + m_v^r = X_v^{\rm init} M^m$$
+
+We solve for volatile mass fraction in the liquid phase, from which we can compute volatile mass in solid and gas phases.
+
+## Non-dimensionalisation
+
+### Mass
+
+Masses are non-dimensionalised as:
+
+$$M = \rho_0 R_0^3 \hat{M}$$
+
+### Volatile Concentration
+
+Volatile concentration is expressed as scaled mass fraction:
+
+$$X_v = V_0 \hat{X}_v$$
+
+where $V_0=10^{-6}$ gives parts-per-million (ppm), $V_0=10^{-2}$ gives weight percent (wt%), and $V_0=1$ gives mass fraction.
+
+### Power Law Solubility
+
+Non-dimensional partial pressure:
+
+$$\hat{p}_v ( \hat{X}_v ) = \left( \frac{\hat{X}_v}{\hat{\alpha}_v} \right)^{\beta_v}$$
+
+where:
+
+$$\hat{\alpha}_v = \frac{\alpha_v^{{\rm ppm/Pa}^{1/\beta_v}}}{10^6} \frac{P_0^\frac{1}{\beta_v}}{V_0}$$
+
+## Sossi Solubility
+
+For H$_2$O [^cite-SF17]:
+
+$$X_v = A{f_{H_2O}}^\frac{1}{2}+B G f_{H_2O}$$
+
+where fugacities are constrained by oxygen buffer, and $A=534$ ppm/bar$^{0.5}$ and $B=723$ ppm/bar.
+
+## Initial Volatile Concentration
+
+For an initial condition, we prescribe the total volatile concentration and solve the mass balance to obtain initial partial pressure consistent with chemical equilibrium criteria.
+
+## Chemical Reactions
+
+Reactions transfer mass between volatile species. For example:
+
+$$[\rm{H}_2O]\leftrightarrow \frac{1}{2} [\rm{O}_2] + [\rm{H}_2]$$
+
+with equilibrium constant:
+
+$$K=\frac{p_{\rm H_2} f_{\rm O_2}^{1/2}}{p_{\rm H_2\rm O}}$$
+
+Mass is conserved through stoichiometry:
+
+$$m_{H_2O} = m_{O2} + m_{H_2}$$
+
+## Atmospheric Escape
+
+### Jeans escape
+
+$$\frac{d m_v^e}{dt} = \left( \frac{d m_{\rm v}^{\rm g}}{dt} \right) \mathcal{R} (1 + \lambda_s) \exp(-\lambda_s) + \frac{\Phi}{4 \pi}$$
+
+where Jeans parameter:
+
+$$\lambda_s = \frac{g R_p \mu_{\rm v}}{k_b T_s N_A}$$
+
+### Zahnle escape model
+
+For H$_2$ [^cite-ZGC19]:
+
+$$\phi_{H_2} \approx \Gamma \frac{(1 \times 10^{12}) f_{H_2} S}{\sqrt{1+0.006S^2}}$$
+
+where $S$ is non-dimensional and $\Gamma$ is a scaling constant.
+
+## Grey atmosphere model
+
+### Optical depth
+
+$$\tau^\ast = \frac{3 \kappa^\prime p(\tau^\ast)}{2g}$$
+
+### Effective emissivity
+
+Optical depths for each volatile are combined:
+
+$$\epsilon = \frac{2}{\sum_j \tau_j^\ast +2}$$
+
+### Atmosphere temperature structure
+
+Temperature as function of optical depth [^cite-AM85]:
+
+$$T(\tau^\ast) = \left( T_0^4 \frac{(\tau^\ast+1)}{2} +T_\infty^4 \right)^\frac{1}{4}$$
+
+where:
+
+$$T_0 = \left( \frac{F_{atm}}{\sigma} \right)^\frac{1}{4}$$
+
+### Stellar flux
+
+$$F_{sun} = \sigma T_{eqm}^4 = (1-\alpha) \frac{F_0^\prime}{D^2}$$
+
+where $\alpha$ is bolometric albedo, $F_0'$ is averaged solar constant, and $D$ is planet-star distance.
+
+[^cite-LMC13]: Lebrun, T.; Massol, H.; Chassefi\`ere, E.; Davaille, A.; Marcq, E.; Sarda, P.; Leblanc, F.; Brandeis, G., *Thermal evolution of an early magma ocean in interaction with the atmosphere*, J. Geophys. Res.-Planet., 2013.
+[^cite-SF17]: Laura Schaefer; Bruce Fegley, *Redox States of Initial Atmospheres Outgassed on Rocky Planets and Planetesimals*, Astrophys. J., 2017.
+[^cite-ZGC19]: Kevin J. Zahnle; Marko Gacesa; David C. Catling, *Strange messenger: A new history of hydrogen on Earth, as told by Xenon*, Geochim. Cosmochim. Acta, 2019.
+[^cite-AM85]: Abe, Yutaka; Matsui, Takafumi, *The formation of an impact-generated H2O atmosphere and its implications for the early thermal history of the Earth*, J. Geophys. Res. Solid Earth, 1985.
diff --git a/docs/Explanations/basic_thermodynamics.md b/docs/Explanations/basic_thermodynamics.md
index 6e81e75d..4ed7ec03 100644
--- a/docs/Explanations/basic_thermodynamics.md
+++ b/docs/Explanations/basic_thermodynamics.md
@@ -105,7 +105,7 @@ $$
 \tag{10}\label{eq:DM62_ch3_eq25}
 $$
 
-### Quoted from [^cite-DM62]
+**Quoted from [^cite-DM62]**
 
 > “It is clear that the difference between $\vec{J}_q$ and $\vec{J}_q^\prime$ (Eq. $\ref{eq:Jqprime}$) represents a transfer of heat due to diffusion. Therefore the quantity $\vec{J}_q^\prime$ also represents an irreversible heat flow. In fact in diffusing mixtures the concept of heat flow can be defined in different ways. Obviously a different definition of the notion of heat flux leaves all physical results unchanged. But to any particular choice corresponds a special form of the entropy production $\sigma$. It is a matter of expediency which choice is the most suitable in a particular application of the theory. The freedom of defining the heat flow in various ways, of which the possibility was indicated here in the framework of a macroscopic treatment, exists also in the microscopic theories of transport phenomena in mixtures.”
 
diff --git a/docs/Explanations/boundary_conditions.md b/docs/Explanations/boundary_conditions.md
new file mode 100644
index 00000000..65a8dbf6
--- /dev/null
+++ b/docs/Explanations/boundary_conditions.md
@@ -0,0 +1,91 @@
+---
+tags:
+  - boundary conditions
+  - surface flux
+  - core-mantle boundary
+---
+
+# SPIDER: model overview
+
+Here you can find a detailed overview of the SPIDER formulation.
+
+!!! note 
+    This model overview is taken from the [notes](https://github.com/FormingWorlds/SPIDER/tree/main/notes/) and contains an extended description of the equations and derivations related to the SPIDER code. It is still **work in progress.** 
+
+## Surface radiative-interior flux balance
+
+### Algebraic approach (preferred, implemented)
+
+From energy balance, we balance the interior and geothermal heat flux at the surface:
+
+$$J_{rad} = \epsilon \sigma (T_0^4 - T_{eqm}^4) = J_{tot} = J_{conv} + J_{cond}$$
+
+where $T_0$ is surface temperature determined from surface entropy $S_0$.
+
+The surface energy balance becomes:
+
+$$\epsilon \sigma (T_0^4 - T_{eqm}^4) = -\rho_1 \kappa_{h1} T_0 \left. \left( \frac{\partial S}{\partial r} \right|_0 \right)$$
+
+At each time step, we construct the entropy profile using the current solution and solve iteratively to determine the surface entropy gradient and surface entropy satisfying this boundary condition. This approach allows $J_{rad}$ to be imposed through any arbitrary relation since we do not require derivatives.
+
+### Ultra-thin thermal boundary layer parameterisation
+
+The thermal boundary layer at a magma ocean surface is expected to be very thin with large temperature drops. High resolution mesh is impractical for 2-D models. Therefore, we parameterise the temperature drop across the ultra-thin boundary layer.
+
+From mixing length theory, heat flux is:
+
+$$J_q = \rho c_p \kappa_{\rm h} \left[ \frac{\partial T}{\partial z}-\left( \frac{\partial T}{\partial z} \right)_s \right] + \rho c_p \kappa \frac{\partial T}{\partial z}$$
+
+For viscous case [^cite-ABE93]:
+
+$$\kappa_h = \frac{\alpha g l^4}{18 \nu} \left[ \frac{\partial T}{\partial z}-\left( \frac{\partial T}{\partial z} \right)_s \right]$$
+
+We can rearrange to solve for $\partial T / \partial z$ with a root-finding algorithm:
+
+$$\frac{J_q}{\rho c_p} - \kappa \frac{\partial T}{\partial z} - \kappa_h \left[ \frac{\partial T}{\partial z} - \left( \frac{\partial T}{\partial z} \right)_s \right] = 0$$
+
+Integrating from a surface temperature downward gives the temperature profile. Plotting $\Delta T$ (temperature drop) versus $F_{\rm top}$ (surface heat flux) in log-log space yields a straight line:
+
+$$\log(\Delta T) = A \log( F_{\rm top} ) + B$$
+
+with $A \approx 3/4$. This gives:
+
+$$\Delta T = c T_s^3$$
+
+with constant $c=8.05154344{\rm E-08}$, providing a temperature drop estimate as a function of surface temperature.
+
+### Lid formation
+
+In 1-D, a high viscosity lid can form at the surface with thickness comparable to smallest mesh spacing. Since surface temperature falls through mixed phase region before interior regions, a thin impermeable lid develops that insulates the magma ocean. This behavior is unphysical and computationally expensive.
+
+**Solution**: Use a constant mixing length (rather than distance-to-boundary definition) to allow more transport near surface, mitigating thin viscous lid formation.
+
+### Foundering upper boundary layer
+
+As magma ocean cools through the mixed phase, the rheological transition creates an insulating blanket at the surface. This introduces unphysical oscillations in total heat content as the stiff upper boundary layer alternately locks up, releases, and locks up again.
+
+Standard mixing length theory successfully captures continuous foundering of cool material at the upper boundary. However, it fails for a solidified crust where phase contrast and rheological difference with underlying mantle create coherent structures that persist and remelt at depth.
+
+## Core-mantle boundary
+
+### Universal boundary condition
+
+The core energy balance is:
+
+$$\frac{dQ_c}{dt} = m_c c_c \frac{dT_{core}}{dt} = -A_{cmb} J_{cmb} + E_{in}$$
+
+where $E_{in}$ is heat flux from core (including internal heating):
+
+$$E_{in} = H_c m_c = J_{in} A_{cmb}$$
+
+The time update for entropy gradient at CMB:
+
+$$\frac{\Delta r}{2} \frac{d}{dt} \left( \left. \frac{dS}{dr} \right |_{cmb} \right) = (-E_{cmb}+E_{in}) \left( \frac{c_{cmb}}{c_c} \right) \left( \frac{1}{m_c \hat{T}_{core} T_{cmb}} \right) - \frac{dS_{-1}}{dt}$$
+
+This enables three boundary conditions via choice of $E_{in}$:
+
+1. **$E_{in}=0$**: CMB cools entirely by flux removed by magma ocean
+2. **$E_{in}=\text{constant}$**: Constant heat flux from core buffers CMB cooling
+3. **$E_{in}=E_{cmb}$**: Isothermal boundary condition (flux from core balances ocean cooling)
+
+[^cite-ABE93]: Yutaka Abe, *Thermal Evolution and Chemical Differentiation of the Terrestrial Magma Ocean*, Evolution of the Earth and Planets, 1993.
diff --git a/docs/Explanations/hybrid_eos.md b/docs/Explanations/hybrid_eos.md
new file mode 100644
index 00000000..39ff4d70
--- /dev/null
+++ b/docs/Explanations/hybrid_eos.md
@@ -0,0 +1,86 @@
+---
+tags:
+  - equation of state
+  - EOS
+  - thermodynamic consistency
+---
+
+# SPIDER: model overview
+
+Here you can find a detailed overview of the SPIDER formulation.
+
+!!! note 
+    This model overview is taken from the [notes](https://github.com/FormingWorlds/SPIDER/tree/main/notes/) and contains an extended description of the equations and derivations related to the SPIDER code. It is still **work in progress.** 
+
+## Hybrid equation of state from multiple data sources
+
+We construct a pseudo self-consistent thermodynamic model using data from different sources. Typically data is expressed as functions of pressure $P$ only: $\rho(P)$, $\alpha(P)$, $c_p(P)$ for solid and melt phases, with constant $k$ and $\eta$. We also require liquidus and solidus curves and reference entropy of fusion $\Delta S_{\rm fus}$.
+
+## General outline of approach
+
+### Reference liquid adiabat
+
+At reference pressure $P_0$, determine the liquidus temperature. Compute a reference liquid adiabat by integrating:
+
+$$\left( \frac{dT}{dP} \right)_S = \frac{\alpha T}{c_p \rho}$$
+
+where $S=S_0$ by definition. This is our reference liquid adiabat.
+
+### Liquidus to entropy space
+
+Map the liquidus from temperature to entropy space by measuring departure from the reference adiabat:
+
+$$dS = \left( \frac{c_P}{T} \right) dT$$
+
+$$\Delta S = \int_{T_1}^{T_{2}} \frac{c_P}{T} dT$$
+
+where $T_1$ is temperature along reference adiabat and $T_2$ is liquidus temperature.
+
+### Solidus curve
+
+Repeat above steps for the solidus to obtain a solidus curve as entropy perturbation from a solid reference adiabat.
+
+### Entropy of fusion
+
+The entropy difference between liquidus and solidus is constrained by entropy of melting. For MgSiO3, entropy of melting is constant to within ~3% across Earth's mantle pressure range [^cite-S09].
+
+Approaches:
+1. Modeler prescribes $\Delta S_{\rm fus}$ directly at $P_0$
+2. Modeler provides enthalpy $\Delta h$ at $P_0$: $\Delta S_{\rm fus} = \Delta h / T_0$
+3. Integrate heat capacity in mixed phase region (complex, requires feedback from $\Delta S_{\rm fus}$)
+
+### Mixed phase properties
+
+Pin entropy difference between liquidus and solidus at reference pressure, assuming relatively constant with pressure. Compute all necessary quantities in mixed phase region:
+
+$$T(P) = \frac{T_s + T_l}{2}$$
+
+$$\rho(P) = \frac{1}{(1-\phi)/\rho_s + \phi/\rho_m}$$
+
+$$C_P = C_{s,P}(1-\phi) + C_{m,P}\phi + \Delta S_{\rm fus} T$$
+
+$$\alpha = (1-\phi)\alpha_s + \phi \alpha_m$$
+
+$$\left( \frac{dT}{dP} \right)_S = \frac{\alpha T}{C_p \rho}$$
+
+### Thermodynamic consistency
+
+**Important issue**: Liquidus and solidus computed independently may not maintain constant entropy of fusion across pressure ranges. Liquidus can drop below solidus, which is nonsensical.
+
+To enforce thermodynamic consistency, we must "tweak something":
+
+1. **Adjust material properties** to get reasonable entropy of fusion while keeping liquidus/solidus fixed in temperature space
+2. **Adjust melting curves** in entropy space while keeping material properties fixed, accepting mismatch to original temperature curves
+3. **Combine both approaches** with systematic inversion
+
+**Recommendation**: Request user specify only one melting curve bound (liquidus OR solidus) plus entropy of melting and temperature change at reference pressure. Calculate the other curve fully self-consistently.
+
+### Temperature from entropy
+
+For final use, our code requires temperature as function of entropy:
+
+$$T(P) = T_{\rm ad}(P) \exp{ \left( \frac{\Delta S(P)}{c_P(P)} \right) }$$
+
+where $T_{\rm ad}$ is reference adiabat temperature and $\Delta S$ is entropy perturbation from adiabat.
+
+[^cite-S09]: Missing bibliography entry for S09.
diff --git a/docs/Explanations/internal_heating.md b/docs/Explanations/internal_heating.md
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+## Radioactive heating
+
+The concentration $X_i$ of a given isotope $i$ is [^cite-TS14]:
+
+$$X_i(t_\mathrm{age})= X_{i0} \exp{\left( \frac{t_\mathrm{age} \ln2}{T_{i1/2}} \right)}$$
+
+where $X_{i0}$ is present-day concentration, $t_\mathrm{age}$ is age (time before present), and $T_{i1/2}$ is half-life.
+
+With $t_{i0}$ as the time at which the concentration is known (e.g., 4.54 Gyrs for present-day):
+
+$$X_i(t) = X_{i0} \exp{\left( \frac{(t_{i0}-t) \ln2}{T_{i1/2}} \right)}$$
+
+The heat production rate for isotope $i$ is:
+
+$$H_i(t)=H_i x_{i0} C_0 \exp{\left( \frac{(t_{i0}-t) \ln2}{T_{i1/2}} \right)}$$
+
+where $x_{i0}$ is the fractional isotopic abundance and $C_0$ is the elemental concentration.
+
+### Radionuclides
+
+Key radionuclides relevant for planetary heating:
+
+| Isotope | T$_{1/2}$ (Myr) | $x_{i0}$ | $H_i$ (W/kg) |
+|---------|-----------------|---------|-------------|
+| $^{26}$Al | 0.717 | 0 | 0.3583 |
+| $^{40}$K | 1248 | $1.1668\times10^{-4}$ | $2.8761\times10^{-5}$ |
+| $^{60}$Fe | 2.62 | 0 | $3.6579\times10^{-2}$ |
+| $^{232}$Th | 14000 | 1 | $2.6368\times10^{-5}$ |
+| $^{235}$U | 704 | 0.0072045 | $5.68402\times10^{-4}$ |
+| $^{238}$U | 4468 | 0.9927955 | $9.4946\times10^{-5}$ |
+
+Total heating rate is the sum:
+
+$$H(t) = \sum_i H_i(t)$$
+
+Note that [^cite-RUE17] computes bulk element power ensuring internal consistency.
+
+[^cite-TS14]: Turcotte, D.; Schubert, G., *Geodynamics*, Cambridge University Press, 2014.
+[^cite-RUE17]: Thomas Ruedas, *Radioactive heat production of six geologically important nuclides*, Geochem. Geophy. Geosys., 2017.
diff --git a/docs/Explanations/mass_coordinates.md b/docs/Explanations/mass_coordinates.md
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+---
+tags:
+  - mass coordinates
+  - coordinate transformation
+  - hydrostatic pressure
+---
+
+# SPIDER: model overview
+
+Here you can find a detailed overview of the SPIDER formulation.
+
+!!! note 
+    This model overview is taken from the [notes](https://github.com/FormingWorlds/SPIDER/tree/main/notes/) and contains an extended description of the equations and derivations related to the SPIDER code. It is still **work in progress.** 
+
+## Mass coordinate definition
+
+ [^cite-ABE95] defines:
+
+$$\frac{4 \pi}{3} \rho_0 \xi^3 \equiv 4 \pi \int_0^r \rho r^2 dr = m$$
+
+We similarly define, since we only consider the mantle bounded between $r_{\rm cmb}$ and $r$:
+
+$$\frac{4 \pi}{3} \rho_0 (\xi^3-\xi_{\rm cmb}^3) \equiv 4 \pi \int_{\rm cmb}^r \rho r^2 dr = m$$
+
+Taking the derivative with respect to $r$:
+
+$$\rho_0 \xi^2 \frac{d \xi}{d r} = \rho r ^2$$
+
+Integrating:
+
+$$r(\xi) = \left[ r_{\rm cmb}^3 + 3 \int_{\xi_{\rm cmb}}^\xi \frac{\rho_0}{\rho(\xi)} \xi^2 d\xi \right]^\frac{1}{3}$$
+
+Note that $\xi$ is referred to as a "mass coordinate" and has **length dimension**. This equation is the inverse transformation, allowing conversion between radius $r$ and mass coordinate $\xi$.
+
+### Implementation
+
+Currently, using the Adams-Williamson EOS we compute $\rho_0$ analytically using the same integration limits for $\xi$ and $r$, i.e., $\xi_{\rm surf}=r_{\rm surf}$ and $\xi_{\rm cmb}=r_{\rm cmb}$. Hence $\rho_0$ is the 'actual' average density of the mantle. We then prescribe a mesh using $\xi$; each $\xi$ corresponds to a shell containing mass $m$.
+
+For the non-linear solution, it is natural to set the $\xi$ coordinate as the initial guess for the $r$ coordinate. The Jacobian of the objective function is simply the infinitesimal mass segment in physical coordinates $r^2 \rho(r)$.
+
+## Partial derivatives
+
+We compute the partial derivatives under the coordinate transformation from $r \rightarrow \xi$, with time $t$ remaining as the second variable:
+
+$$\left( \frac{\partial}{\partial r} \right)_t = \left( \frac{\partial \xi}{\partial r} \right)_t \left( \frac{\partial}{\partial \xi} \right)_t = \frac{\rho}{\rho_0} \left( \frac{r}{\xi} \right)^2 \left(\frac{\partial}{\partial \xi} \right)_t$$
+
+$$\left( \frac{\partial}{\partial t} \right)_r  = \left( \frac{\partial}{\partial t} \right)_\xi - U  \left( \frac{\partial}{\partial r} \right)_t$$
+
+where $U$ is the local barycentric velocity in the radial direction.
+
+### Implementation
+
+We time step the following equation in SPIDER:
+
+$$\rho T \left( \frac{\partial s}{\partial t} \right)_\xi = - \frac{\rho}{\rho_0 \xi^2} \left(\frac{\partial}{\partial \xi} \right)_t \left( r^2 \left[ \vec{J}_q + \Delta h (\vec{J}_m + \vec{J}_{cm}) \right] \right)$$
+
+This description is known as the "Lagrangian description" [^cite-KWW12] because we are following mass elements.
+
+#### Integral form
+
+[^cite-BSW18] instead solve the integral form:
+
+$$\int_V \rho T \left( \frac{\partial s}{\partial t} \right)_\xi dV = - \int_A F \cdot n dA + \int_V \rho H dV$$
+
+#### Fluxes
+
+Heat flux becomes:
+
+$$\vec{J}_q=-\rho T \kappa_h \frac{\partial S}{\partial r} = -\rho T \kappa_h \frac{\rho}{\rho_0} \left( \frac{r}{\xi} \right)^2 \left(\frac{\partial S}{\partial \xi} \right)_t$$
+
+## Hydrostatic pressure
+
+We use the Adams-Williamson equation of state to compute the hydrostatic pressure profile.
+
+### Pressure
+
+Adams-Williamson equation of state:
+
+$$P = - \frac{\rho_r g}{\beta} (\exp( \beta z )-1)$$
+
+where $\rho_r$ is reference surface density, $g$ gravity, $\beta$ compressibility, and $z$ is depth.
+
+Pressure gradient:
+
+$$\frac{dP}{dr} = \rho_s g \exp( \beta z )$$
+
+Density is:
+
+$$\rho(r) = \rho_s \exp( \beta (r_0 - r) )$$
+
+For any such EOS with a simple relation between $\rho$ and $r$, we can integrate to directly compute the mass coordinate $\xi$ for a given $r$:
+
+$$\xi = \left[ \xi_{\rm cmb}^3 + \frac{3}{\rho_0} \int_{\rm cmb}^r \rho r^2 dr \right] ^ {1/3}$$
+
+An intuitive option is to set $\rho_0$ such that $\xi=1.0$ at the planetary surface, with $\xi=0$ at the innermost boundary.
+
+### General formulation
+
+$$\frac{dp(r)}{dr} = g(r) \rho(r) = -G \frac{M(r)}{r^2}\rho(r)$$
+
+Multiply by $r^2/\rho$ and differentiate with respect to $r$:
+
+$$\frac{1}{r^2} \frac{d}{dr} \left( \frac{r^2}{\rho}\frac{dp}{dr} \right) = -4 \pi G \rho$$
+
+Combined with an EOS of the form $p=p(\rho)$, this is an ordinary second order differential equation for the density or pressure.
+
+[^cite-ABE95]: Yutaka Abe, *Basic equations for evolution of partially molten mantle and core*, The Earth's Central Part: Its Structure and Dynamics, 1995.
+[^cite-KWW12]: Rudolf Kippenhahn; Alfred Weigert; Achim Weiss, *Stellar Structure and Evolution*, Springer, 2012.
+[^cite-BSW18]: Dan J. Bower; Patrick Sanan; Aaron S. Wolf, *Numerical solution of a non-linear conservation law applicable to the interior dynamics of partially molten planets*, Phys. Earth Planet. Inter., 2018.
diff --git a/docs/Explanations/material_properties.md b/docs/Explanations/material_properties.md
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+---
+tags:
+  - material properties
+  - equation of state
+  - viscosity
+---
+
+# SPIDER: model overview
+
+!!! note 
+    This model overview is taken from the [notes](https://github.com/FormingWorlds/SPIDER/tree/main/notes/) and contains an extended description of the equations and derivations related to the SPIDER code. It is still **work in progress.** 
+
+## Material Properties
+
+### Mantle EOS
+
+A simple approximation is made to calculate the thermodynamic properties of the mantle silicates, representing them as a pseudo-single-component system.
+
+We consider a mantle that is everywhere in local thermodynamic equilibrium, resulting in uniform compositional profiles.  Driven by buoyancy differences, crystals that form are displaced from their point of crystallization, instantaneously removing heat as they are resorbed by the magma ocean (according to Clausius Clapeyron).  Crystal-melt separation should cause chemical differentiation, however if the timescales for turbulent mixing are sufficiently fast, the mantle will remain homogenous.  Furthermore, persistent differentiation (which is expected for the later stages of crystallization as viscosity rises and timescales lengthen) represents a second-order correction on top of the first order energetics represented by convection, heat dissipation, and crystallization of a uniform composition magma ocean.
+
+We represent the thermodynamics of mantle melting using a pseudo-one-component model, which retains the simplicity of a standard one-component model, while introducing the important multi-component characteristic of a finite temperature interval for melting.  We develop this model in response to the arguments of [^cite-SA07], which shows how many of the most important aspects of mantle melting can be reasonably-represented by a simple one-component model when viewed in pressure-entropy space.  Besides its lack of chemical evolution, the primary shortcoming of this approach is the absence of a thermal melting interval, which arises due to differential chemical partitioning between solid and melt phases, as demonstrated by simple systems with binary loops. 
+
+ It is a useful first approximation to consider a crystallizing magma ocean as a chemically homogenous system, where the evolving chemistries of its constituent phases are assumed to remain in thermodynamic equilibrium maintaining constant bulk composition.  We can therefore approximate the energetics of this system by modifying a standard one-component system, replacing the univariant melting curve in P-T space $T_{\rm fus}(P)$ by a melting interval.
+
+The single-component melting curve is given by $T_{\rm fus}(P)$ and $S_{\rm fus}(P)$, and is defined by the condition of equilibrium, where the solid and melt phases have equal Gibbs energies at the melting temperature for each pressure.
+
+The modified melting interval is centered on the fusion curve, bounded by the liquidus above and solidus below:
+
+$$T_{\rm liq}(P) = T_{\rm fus}(P) + \Delta T_{\rm fus}(P) / 2$$
+
+$$T_{\rm sol}(P) = T_{\rm fus}(P) - \Delta T_{\rm fus}(P) / 2$$
+
+where the melting interval width is defined by $\Delta T_{\rm fus}(P)=\delta T \cdot T_{\rm fus}(P)$ with $\delta T \approx 0.07$ throughout the mantle [^cite-SKS09].
+
+### Solid EOS
+
+For the Mosenfelder MgSiO3 model, we use the EOS for MgSiO3 melt and Mg-endmember bridgmanite as given by the global fit to shock wave and diamond anvil cell data in [^cite-M09].  Since this paper does not fully define all of the needed EOS parameters, we rely upon the estimated melting region (bounded by solidus and liquidus profiles) for the mantle given by [^cite-SKS09].  It is important to recognize that [^cite-M09] does not present a thermodynamically consistent model of this system, due to its use of the Mie-Grüneisen formulation, which assumes that the grüneisen parameter is independent of temperature together with its model for the heat capacity of the melt, which induces temperature dependence to the adiabatic compression curves.
+
+The primary thermodynamic property controlling magma ocean evolution is the grüneisen parameter, $\gamma$, which controls the adiabatic thermal profile through a convecting system:
+
+$$\frac{dT}{dP}\bigg|_S = \gamma \left( \frac{T}{K_S} \right)$$
+
+The *thermodynamic* definition of the grüneisen parameter is given by:
+
+$$\gamma \equiv -\frac{\partial \log_e{T}}{\partial \log_e{V}}\bigg|_S = \frac{\alpha K_S V}{C_P}$$
+
+where $\alpha$ is the thermal expansion, $K_S$ is the adiabatic bulk modulus, and $C_P$ is the constant pressure heat capacity.  In the case of solids, the grüneisen parameter is approximately independent of temperature at low to moderate temperatures, as a consequence of nearly harmonic atomic vibrations for small vibrational amplitudes (as described by the quasi-harmonic approximation, QHA).  This allows us to integrate the equation above to obtain an expression for the temperature along the reference adiabat, $T_{0S}(V)$:
+
+$$T_{0S}(V) = T_0 \exp \left[ -\int_{V_0}^{V} \frac{\gamma(V)}{V} dV \right]$$
+
+where $T_0$ is the reference adiabatic temperature at 0 GPa.
+
+The standard power-law expression gives a simple and reasonable representation over wide compression ranges:
+
+$$\gamma(V) = \gamma_0 \left(\frac{V}{V_0}\right)^q$$
+
+where $\gamma_0$ and $q$ give the value at the reference state and the compression dependence.
+In this form, the reference adiabatic temperature simplifies to:
+
+$$T_{0S}(V) = T_0 \exp \left[ -(\gamma - \gamma_0)/q \right]$$
+
+Though this temperature-independent form of the grüneisen parameter is often used in shock wave experiments, the underlying assumptions of QHA are strongly violated at significant fractions of the melting temperature.
+The most dramatic consequence of the strong anharmonicity present at high temperatures is that thermal expansions are overestimated by 30-100% near melting [^cite-WW09], challenging the ability to accurately model melting phase relations.
+
+To maintain a physically reasonable model, we apply lowest-order perturbation theory to account for anharmonicity (e.g. [^cite-ZK71], [^cite-OD03]).
+Under near-melting conditions, the grüneisen parameter is no longer independent of temperature, and thus we first describe the reference adiabat for the solid, $T_{0S}^{\rm sol}$ by defining the grüneisen parameter evolution along a reference adiabatic compression curve, $\gamma_{0S}^{\rm sol}$.
+Since magma ocean modeling is concerned only with temperatures near or above the solidus, we are free to choose a zero-pressure reference temperature of $T_0^{\rm sol}$=1000 K to ensure that we are in the classical Dulong-Petit limit, yielding a constant heat capacity.
+The lowest-order anharmonic correction yields a temperature-dependent heat capacity:
+
+$$C_V^{\rm sol} = 3N k_B (1 - aT)$$
+
+where $k_B$ is Boltzmann's constant, $N$ is the number of atoms per formula unit, $a$ is the volume-dependent anharmonic correction factor.
+We assume a power-law dependence for the anharmonicity factor:
+
+$$a(V) = a_0 \left( \frac{V}{V_0} \right)^m$$
+
+where the reference value $a_0$ and its compression dependence $m$ must be determined empirically.
+The entropy gain relative to the reference adiabat is obtained by integration:
+
+$$\Delta S_0^{\rm sol}(V,T) = \int_{T_{0S}^{\rm sol}}^T  \frac{C_V^{\rm sol}}{T} dT = 3N k_B \left[ \log_e (T/T_{0S}^{\rm sol}) - a(T - T_{0S}^{\rm sol}) \right]$$
+
+where $T_{0S}^{\rm sol}(V)$ is given by the adiabat equation above.
+By taking partial derivatives with respect to $V$ and $T$, we obtain the total differential:
+
+$$\frac{dS^{\rm sol}}{3N k_B} = \left[ \frac{1}{T} - a \right] dT + \left[ - \frac{1}{T_{0S}^{\rm sol}}\frac{d T_{0S}^{\rm sol}}{dV} -\frac{da}{dV}(T-T_{0S}^{\rm sol}) + a \frac{dT_{0S}^{\rm sol}}{dV}\right]dV$$
+
+By setting $dS^{\rm sol}=0$ and rearranging, we obtain the expression for the grüneisen parameter allowing in the presence of anharmonic effects:
+
+$$\gamma^{\rm sol}(V,T) = \frac{(1-a T_{0S}^{\rm sol})\gamma_{0S}^{\rm sol} - (T-T_{0S}^{\rm sol})ma}{1-aT}$$
+
+where if we assume zero anharmonicity ($a=0$) or restrict ourselves to the reference adiabat ($T=T_{0S}^{\rm sol}$), we recover the reference grüneisen evolution given by $\gamma_{0S}^{\rm sol}(V)$.
+
+The internal energy expression is similarly determined by integration along a pathway up the reference adiabat and then up to the target temperature $(V_0,T_0) \rightarrow (V,T_{0S}) \rightarrow (V,T)$:
+
+$$\Delta E_0^{\rm sol}(V,T) = -\int_{V_0}^V  P_S^{\rm sol}(V) dV + \int_{T_{0S}}^{T} C_V^{\rm sol} dT$$
+
+$$= -\int_{V_0}^V  P_S^{\rm sol}(V) dV + 3N k_B [ (T-T_{0S}^{\rm sol}) - a/2(T^2 - {T_{0S}^{\rm sol}}^2) ]$$
+
+where $P_S^{\rm sol}(V)$ describes the compression curve of the reference adiabat, described using the Vinet EOS:
+
+$$P_S(V) = 3K_{0S}(1-x)x^{-2}\exp\left[\nu(1-x)\right]$$
+
+$$\text{where } x=(V/V_0)^{1/3} \text{ and } \nu=\frac{3}{2}(K'_{0S}-1)$$
+
+where $V_0$, $K_{0S}$, and $K'_{0S}$, are the zero pressure volume, adiabatic bulk modulus, and its pressure derivative.
+The total pressure is given by the volume derivative:
+
+$$P^{\rm sol}(V,T) = P_S^{\rm sol} + 3N k_B\left[(1-aT)\frac{dT}{dV}\bigg|_S -  (1-aT_{0S}^{\rm sol})\frac{dT_{0S}^{\rm sol}}{dV} \right]$$
+
+$$+ \frac{3}{2}N k_B \frac{da}{dV}(T^2 - {T_{0S}^{\rm sol}}^2)$$
+
+### Liquid EOS
+
+To represent the thermodynamics of mantle material in a simple and flexible way, we derive a new parameterization high pressure melt EOS which captures melt behavior while retaining physically meaningful parameters that are easily interpreted in the context of magma ocean crystallization [^cite-WB18].
+
+### Solution
+
+#### Density: Volume–mass proportionality
+
+For each component $i$:
+
+$$\rho_i = \frac{m_i}{v_i}$$
+
+For solution:
+
+$$\rho_{sol}=\frac{m_{sol}}{v_{sol}} = \frac{\sum_i m_i}{v_{sol}} = \sum_i \frac{m_i}{v_{sol}} = \sum_i \frac{m_i}{v_i} \frac{v_i}{v_{sol}} = \sum_i \rho_i \left( \frac{v_i}{v_{sol}} \right)$$
+
+**Assume volume is proportional to mass**, for both the solution and the pure phase:
+
+$$v \propto m$$
+
+Now **assume proportionality constant $c$ is the same for both the solution and the pure phase**.  This means the two substances have similar pure densities:
+
+$$v = c m$$
+
+Therefore, continuing from above by substituting in the assumptions:
+
+$$\rho_{sol}=\sum_i \rho_i \left( \frac{v_i}{v_{sol}} \right) = \sum_i \rho_i \left( \frac{c m_i}{c \sum_i m_i} \right) = \sum_i \rho_i \omega_i$$
+
+where $\omega_i$ is mass fraction of component $i$:
+
+$$\omega_i = \frac{m_i}{\sum_i m_i} = \frac{m_i}{M}$$
+
+This is perhaps the most used and "intuitive" description of the density of a solution.  It conveniently means that the density of a solution is the addition of the mass-weighted (pure) densities of the components:
+
+$$\rho_{sol}=\sum_i \rho_i \omega_i$$
+
+#### Density: Volume additivity
+
+$$\omega_i = \frac{m_i}{M}$$
+
+$$\frac{\omega_i}{\rho_i} = \frac{m_i}{M} \frac{v_i}{m_i} = \frac{v_i}{M}$$
+
+From above:
+
+$$\therefore \sum_i \left( \frac{\omega_i}{\rho_i} \right) = \frac{1}{M} \sum_i v_i$$
+
+Now **assume volumes are additive**.  Typically true for ideal solutions and immiscible, non-reacting mixtures:
+
+$$\frac{1}{M} \sum_i v_i = \frac{V}{M} = \frac{1}{\rho} \implies \frac{1}{\rho} = \sum_i \left( \frac{\omega_i}{\rho_i} \right)$$
+
+where, as before, $\omega$ is the mass fraction of component $i$ in the mixture.  This is what we currently use in SPIDER to calculate the density of the mixture based on the end-member densities of MgSiO₃ melt and solid.
+
+#### Solution properties
+
+We modify the single-component silicate (bridgmanite) model to accommodate a partially-molten (mixed-phase) region to reasonably approximate the behaviour of a multi-component mantle.  This relies on 2 approximations: 
+
+1. Chemical differentiation is negligible (second order effect, at least energetically)
+2. The thermal range of the partially molten region (~200 K) is small compared to the temperature difference across the mantle (~2500 K). Values from [^cite-SKS09].
+
+This is achieved by fitting a single-component fusion curve to the 50% solidus line for a realistic mantle chemistry.  Then we define a melting interval centred about the fusion curve to ensure solidus and liquidus enthalpy/entropy bounds that match the "true" mantle system:
+
+$$S_{\rm liq}(P) = S_{\rm fus}(P) + \Delta S_{\rm fus}(P) / 2$$
+$$S_{\rm sol}(P) = S_{\rm fus}(P) - \Delta S_{\rm fus}(P) / 2$$
+
+where $S$ is entropy, $P$ pressure, and $S_{\rm fus}$ is the fusion curve.  Subscripts "liq" and "sol" denote that the quantity is determined at the liquidus and solidus, respectively.  The entropy of fusion, $\Delta S_{\rm fus}$ is computed to ensure the liquidus and solidus approximate those for a multi-component mantle.
+
+!!! note "Side note"
+    The melting curve used by [^cite-ABE93] is from Ohtani (1983), although it may be slightly adjusted. Ohtani appears to assume a constant entropy change on melting (fairly reasonable assumption) of 8.03 cal/mol/K for MgSiO3 melt.  The enthalpy change in [^cite-ABE93] is likely calculated from this value, $\Delta h = T \Delta S$.
+
+To obtain the properties of the two phase aggregate, we represent the entropy of the system as a linear mixture of the solid and liquid values, thus providing a simple estimate of the melt fraction as a function of total entropy:
+
+$$\phi=
+\begin{cases}
+  1 & \text{for } S>S_{\rm liq} \\
+  (S-S_{\rm sol}) / \Delta S_{\rm fus} & \text{for } S_{\rm sol}<S<S_{\rm liq} \\  
+  0 & \text{for }  S<S_{\rm sol}
+\end{cases}$$
+
+An advantage of expressing melt fraction in terms of entropy, rather than temperature, is that heat capacity is self-consistently calculated in the mixed-phase region rather than implicitly assuming that the heat capacity is equal for coexisting melt and solid.  The properties of the melt-solid aggregate are dominantly determined by melt fraction so we approximate temperature, $T$ in the mixed-phase region as a linearly weighted mixture of melt and solid endmembers:
+
+$$T=
+\begin{cases}
+  T_m & \text{for } S>S_{\rm liq} \\
+  \phi T_{\rm liq} + (1-\phi) T_{\rm sol} & \text{for } S_{\rm sol}<S<S_{\rm liq} \\  
+  T_s & \text{for } S<S_{\rm sol}
+\end{cases}$$
+
+Herein subscripts "m" and "s" denote that the quantity is determined exclusively by the melt or solid equation of state, respectively.  Density $\rho$, following volume additivity, is:
+
+$$\frac{1}{\rho} = \frac{1-\phi}{\rho_{\rm sol}} + \frac{\phi}{\rho_{\rm liq}}$$
+
+Heat capacity, $c_p$ [^cite-SOLO07], [^cite-SS293] is:
+
+$$c_p = \frac{\Delta H_{\rm fus}}{\Delta T} = T_{\rm fus} \frac{\Delta S_{\rm fus}}{\Delta T_{\rm fus}}$$
+
+where $T_{\rm fus}$ is temperature of the fusion curve and $\Delta T_{\rm fus} = T_{\rm liq}-T_{\rm sol}$ is the temperature difference between the liquidus and solidus.  Recall that $\Delta H _{\rm fus} = T_{\rm fus} \Delta S_{\rm fus}$ from application of $\Delta S = q_{\rm rev}/T$.  
+
+Thermal expansion coefficient $\alpha$ [^cite-SOLO07], [^cite-SS293] is:
+
+$$\alpha = -\frac{\Delta \rho_{\rm fus}}{\rho \Delta T_{\rm fus}}$$
+
+where $\Delta \rho_{\rm fus} = \rho_{\rm liq} - \rho_{\rm sol}$.  
+
+The adiabatic temperature gradient $dT/dP|_S$ is derived by noting that an upward parcel of fluid "solidifies an amount sufficient to release heat of fusion equal to the heat required to make up the difference between the adiabatic gradient and the melting point gradient" (quoting from [^cite-HK71]):
+
+$$c_p \left( \frac{dT_{\rm fus}}{dP} - \frac{dT}{dP}\bigg|_S \right) = \frac{\Delta H_{\rm fus}}{dP} = T_{\rm fus} \frac{d S_{\rm fus}}{dP}$$
+
+Rearranging and substituting in the heat capacity equation:
+
+$$\frac{dT}{dP}\bigg|_S = \frac{dT_{\rm fus}}{dP} - \frac{\Delta T_{\rm fus}}{\Delta S_{\rm fus}} \frac{d S_{\rm fus}}{dP}$$
+
+Alternatively:
+
+$$\frac{dT}{dP}\bigg|_S = \frac{\alpha T}{\rho c_p}$$
+
+In [^cite-BSW18], [^cite-BKW19] we used the first equation to compute the adiabatic gradient in the mixed phase region, but this involves calculating the gradient of the fusion curve, which is a hypothetical melting curve between the solidus and liquidus.  This is not as convenient, nor as exact, as using the alternative equation which is an exact thermodynamic representation.  Therefore, the preference would be to switch to a formulation akin to the alternative equation.  Tests with SPIDER show that the two equations return different results for $dT/dP|_S$ in the mixed phase region, but the overall cooling trends are often near indistinguishable.
+
+Together, these expressions represent a thermodynamically consistent metastable combination of solid and melt phases, chosen to best mimic the behavior of the multicomponent mantle over the melting interval.  Outside of the mixed-phase region the quantities are equal to their melt and solid values exclusively, as for temperature.  This model provides thermodynamic properties as a function of pressure and entropy for the melt, solid, and mixed phase that are input to the evolution model i.e., $\phi$, $T$, $\rho$, $c_p$, $\alpha$, and $dT/dP|_S$.
+
+### Viscosity
+
+Currently, the standard Arrhenius law is implemented.  To pin the viscosity to a reference viscosity $\eta_0$ at pressure $P_0$ and temperature $T_0$, we use:
+
+$$\log_{10} ( \eta (P,T)) = \log_{10} \eta_0 + \frac{E_a + V_aP}{RT} - \frac{E_a + V_a P_0}{R T_0}$$
+
+for activation energy $E_a$ and activation volume $V_a$.  This can be rewritten as:
+
+$$\log_{10} ( \eta (P,T)) = \log_{10} \eta_0 + \frac{(E_a + V_a(P_0 + \Delta P))T_0 - (E_a + V_aP_0)(T_0 + \Delta T)}{R T_0 (\Delta T + T_0)}$$
+
+for $\Delta P = P - P_0$ and $\Delta T = T - T_0$. If we write $\Delta T' = \Delta T/T_0$, we get:
+
+$$\log_{10} ( \eta (P,T)) = \log_{10} \eta_0 + \frac{V_a \Delta P - (E_a + V_a P_0)\Delta T'}{R T_0 (1 + \Delta T')}$$
+
+$$\log_{10} ( \eta (P,T)) = \log_{10} \eta_0 + \frac{-E_a \Delta T' + V_a (\Delta P - P_0 \Delta T')}{R T}$$
+
+Now the form is similar to the first equation if the last term was ignored (i.e., no assumed pinning).
+Values can be specified in the input file, where $\eta_0$ is the reference viscosity at P–T conditions given by $P_0$ and $T_0$.  Recommended CMB values are $\eta_0 = 10^{22}$, $T_0 = T_{CMB} \approx 4000$ K and $P_0 = P_{CMB} \approx 138$ GPa.  Another option is to adopt the convention used in StagYY, where $P_0 = 0$, $T_0 = 1600$ and $\eta_0 = 10^{19}$.  In this later case, the viscosity structure is pinned to the top of the 1600 K adiabat.
+
+#### Compositionally dependent viscosity
+
+Viscosity is strongly dependent on the Si-abundance in the mantle. Very Si-rich mantles are much more viscous than very Mg-rich mantles. The compositional dependency is applied simply by adding a term to the viscosity, $\ln \eta_{new} = \ln \eta + \Delta \eta_c$. It depends on the Mg/Si-ratio, which is specified in the input file with `-Mg_Si`, where you can enter 0.0 to switch it off. Usually, it is set to 1.08, the value for Earth. It is linearly dependent on Mg/Si in several steps:
+
+$$\Delta \eta_c = 
+\begin{cases}
+2 & \text{Mg/Si} < 0.5 \\
+\log(3.3) + (2 - \log(3.3))\frac{0.7 - \text{Mg/Si}}{0.2} & 0.5 \leq \text{Mg/Si} < 0.7 \\
+\log(3.3)\frac{1 - \text{Mg/Si}}{0.3} & 0.7 \leq \text{Mg/Si} < 1.0 \\
+\log(0.033)\frac{\text{Mg/Si}-1}{0.25} & 1.0 \leq \text{Mg/Si} < 1.25 \\
+-2 + (\log(0.033) + 2)\frac{1.5 - \text{Mg/Si}}{0.25} & 1.25 \leq \text{Mg/Si} < 1.5 \\
+-2 & \text{Mg/Si} \geq 1.5
+\end{cases}$$
+
+The correction above is centered around Mg/Si = 1.0. If the reference viscosity profile is not for a planet with Mg/Si=1.0, then the compositional correction should be altered to compensate for the difference. This is done by subtracting the compositional correction of the composition for which the reference viscosity profile is calculated (usually Earth-like composition). The composition for which the reference viscosity profile has been calculated can be given in the options file as `-Mg_Si_ref`. This should be set to Earth-like composition as default, since most reference viscosity profiles are calculated for Earth. The compositional correction is stored in `P visc_ref_comp`.
+
+#### Depth-dependent activation volume
+
+Activation volume $V_a$ changes with depth. This change is already implemented in StagYY, and now also in SPIDER. The implementation and numbers are based on Antoine Rozel's paper, "Continental crust formation on early Earth controlled by intrusive magmatism" (Nature, 2017). It is described by:
+
+$$V_a(P) = V_0 \exp(- P/P_i)$$
+
+where $V_0$ is the same as the value for $V_a$ used before, and pressure scaling $P_i$ is given by Rozel et al. at $P_i=200$ GPa in the lower mantle, and zero in the upper mantle. Currently, in SPIDER it is not possible yet to vary this value between UM and LM (or between layers), but that should not be difficult to implement. Currently, this part is controlled by two input parameters: `-activation_volume_pressure_dependency` is used to switch this formula on or off (1 is on, any other integer is off), while `-activation_volume_pressure_scaling` gives the scaling pressure $P_i$ for if the dependency is switched on. Currently it is set to 200e9 Pa (200 GPa).
+
+Using this description for $V_a$ changes the equation for viscosity, since the $V_a$ multiplied with $P$ is not the same as the one multiplied with $P_0$. Starting from the Arrhenius equation, we get:
+
+$$\ln ( \eta (P,T)) = \ln \eta_0 + \frac{( V_a(P)*(P_0 + \Delta P))*T_0 -  V_a(P_0)*P_0*(T_0 + \Delta T) + E_a (T_0 - (T_0 + \Delta T))}{R T_0 (\Delta T + T_0)}$$
+
+which can be slightly rewritten to the form which is implemented in SPIDER:
+
+$$\ln ( \eta (P,T)) = \ln \eta_0 + \frac{V_a(P) \Delta P + P_0 \left( V_a(P) - V_a(P_0) (1 + \Delta T' ) \right) - E_a \Delta T' }{R T}$$
+
+since $T = T_0(1 + \Delta T' )$. Also, $V_a(P_0) =\exp(-P_0/P_i)$ is a constant throughout the simulation.
+
+[^cite-SA07]: Edward Stolper; Paul Asimow, *Insights into mantle melting from graphical analysis of one-component systems*, Am. J. Sci., 2007.
+[^cite-SKS09]: Lars Stixrude; Nico de Koker; Ni Sun; Mainak Mookherjee; Bijaya B. Karki, *Thermodynamics of silicate liquids in the deep Earth*, Earth Planet. Sci. Lett., 2009.
+[^cite-M09]: Mosenfelder, Jed L.; Asimow, Paul D.; Frost, Daniel J.; Rubie, David C.; Ahrens, Thomas J., *The MgSiO3 system at high pressure: Thermodynamic properties of perovskite, postperovskite, and melt from global inversion of shock and static compression data*, J. Geophys. Res. Solid Earth, 2009.
+[^cite-WW09]: Wu, Zhongqing; Wentzcovitch, Renata M., *Effective semiempirical ansatz for computing anharmonic free energies*, Phys. Rev. B, 2009.
+[^cite-ZK71]: V. N. Zharkov; V. A. Kalinin, *Equations of State for Solids at High Pressures and Temperatures*, Springer, Boston, MA, 1971.
+[^cite-OD03]: Oganov, Artem R.; Dorogokupets, Peter I., *All-electron and pseudopotential study of MgO: Equation of state, anharmonicity, and stability*, Phys. Rev. B, 2003.
+[^cite-WB18]: Aaron S. Wolf; Dan J. Bower, *An equation of state for high pressure-temperature liquids (RTpress) with application to MgSiO$_3$ melt*, Phys. Earth Planet. Inter., 2018.
+[^cite-ABE93]: Yutaka Abe, *Thermal Evolution and Chemical Differentiation of the Terrestrial Magma Ocean*, Evolution of the Earth and Planets, 1993.
+[^cite-SOLO07]: V. S. Solomatov, *Magma Oceans and Primordial Mantle Differentiation*, Treatise on Geophysics, 2007.
+[^cite-SS293]: Solomatov, Viatcheslav S.; Stevenson, David J., *Nonfractional crystallization of a terrestrial magma ocean*, J. Geophys. Res.-Planet., 1993.
+[^cite-HK71]: Higgins, G.; Kennedy, G. C., *The adiabatic gradient and the melting point gradient in the core of the Earth*, J. Geophys. Res., 1971.
+[^cite-BSW18]: Dan J. Bower; Patrick Sanan; Aaron S. Wolf, *Numerical solution of a non-linear conservation law applicable to the interior dynamics of partially molten planets*, Phys. Earth Planet. Inter., 2018.
+[^cite-BKW19]: Dan J. Bower; Daniel Kitzmann; Aaron S. Wolf; Patrick Sanan; Caroline Dorn; Apurva V. Oza, *Linking the evolution of terrestrial interiors and an early outgassed atmosphere to astrophysical observations*, A&A, 2019.
diff --git a/docs/Explanations/parameterised_fluxes.md b/docs/Explanations/parameterised_fluxes.md
new file mode 100644
index 00000000..005259be
--- /dev/null
+++ b/docs/Explanations/parameterised_fluxes.md
@@ -0,0 +1,97 @@
+---
+tags:
+  - mixing length theory
+  - heat transport
+  - convection
+---
+
+# SPIDER: model overview
+
+Here you can find a detailed overview of the SPIDER formulation.
+
+!!! note 
+    This model overview is taken from the [notes](https://github.com/FormingWorlds/SPIDER/tree/main/notes/) and contains an extended description of the equations and derivations related to the SPIDER code. It is still **work in progress.** 
+
+## Mixing length theory
+
+Heat (and mass) transport for both the viscous (solid-state) and inviscid regime is parameterised using **mixing length theory**. The sensible heat flux is expressed as:
+
+$$J_q = -\rho C_p \kappa \left( \frac{\partial T}{\partial r} \right)_S - \rho C_p \kappa_{\rm h}\Delta (\delta_r T)_S$$
+
+where $\kappa$ is thermal diffusivity (conduction) and $\kappa_{\rm h}$ is eddy diffusivity (convection).
+
+The effective convective diffusivity is:
+
+$$\kappa_{\rm conv} = \begin{cases}
+  0 & \Delta(\delta_z T)_S \leq 0 \\
+  v_{\rm vis}l & 0 < {Re}_{\rm loc} < 9/8 \\
+  v_{\rm invis}l &  9/8 \leq { Re}_{\rm loc}
+\end{cases}$$
+
+Convective velocities are given by:
+
+$$v_{\rm vis} = \frac{\alpha |g| l^3}{18\nu}  \Delta(\delta_z T)_S$$
+
+$$v_{\rm invis} = \sqrt{\frac{\alpha |g| l^2}{16}  \Delta(\delta_z T)_S}$$
+
+To remain consistent with the entropy-pressure formulation, we rewrite in terms of entropy gradients:
+
+$$\Delta (\delta_r T)_S = \frac{T}{C_p} \frac{dS}{dr}$$
+
+$$J_q =-\rho C_p \kappa \left( \frac{\partial T}{\partial P}\right)_S \frac{dP}{dr} - \rho \kappa_{\rm h} T \frac{dS}{dr}$$
+
+## Mixing Length Theory
+
+The heat-transport diffusivity is a piecewise function depending on the heat-transport regime:
+
+$$\kappa_h= \begin{cases}
+  \kappa & \text{if } \kappa_{\rm vis} \le \kappa \\
+  \kappa_{\rm vis}  & \text{if } \kappa < \kappa_{\rm vis} < \nu \\
+  \kappa_{\rm invis} & \text{if } \nu \leq \kappa_{\rm vis}
+\end{cases}$$
+
+In either regime, the appropriate diffusivity is:
+
+$$\kappa_{\rm conv} \sim v_{\rm conv} l$$
+
+where $l$ is the convective mixing length.
+
+### Viscous scaling
+
+For the viscous case, we balance the buoyancy force on each fluid parcel against the viscous drag:
+
+$$U = \frac{\alpha g l^3}{18 \nu} \left( \frac{dT}{dz} - \left( \frac{dT}{dz} \right)_{\rm s} \right)$$
+
+### Inviscid scaling
+
+For the inviscid case, kinetic energy of a fluid element is balanced by the work done by the buoyancy force:
+
+$$v(x) = \sqrt{\alpha g x^2 \left( \frac{dT}{dz} - \left( \frac{dT}{dz} \right)_s \right)}$$
+
+The average velocity is:
+
+$$v_{\rm invis} = \sqrt{\frac{\alpha g l^2}{16} \left( \frac{dT}{dz} - \left( \frac{dT}{dz} \right)_s \right)}$$
+
+## Kamata and Wagner profile
+
+According to [^cite-KW18] and [^cite-W19], the classical mixing length profile is not able to reproduce realistic results with deviations up to 60% from 3D simulations. The profile can be characterized by two parameters: depth $a$ and size $b$, for mantle thickness $D$.
+
+### Kamata's results
+
+[^cite-K18] finds that coefficients $a$ and $b$ depend on relative mantle size $f = R_{CMB}/R_{top}$ (about 0.55 for Earth) and viscosity contrast $\gamma = \ln (\eta_{top}/\eta_{bottom})$:
+
+$$a,b = a_2,b_2 f^2 + a_1,b_1f + a_0,b_0$$
+
+### Wagner et al.'s results
+
+[^cite-W19] use a different parametrization in terms of $\alpha$ and $\beta$:
+
+$$\alpha = \left( a_0 - a_1 \gamma - a_2 \log(\text{Ra}) \right) \tanh \left( a_3 \log (\text{Ra}/\text{Ra}_c) \right)$$
+
+$$\beta = b_0 - b_1 \gamma - b_2 \log (\text{Ra})$$
+
+for stagnant lid regime, or more complex expressions for mobile and sluggish lids. Values are given in their Table 4.
+
+[^cite-KW18]: Missing bibliography entry for KW18.
+[^cite-W19]: Wang, Zaicong, *Earth’s volatile-element jigsaw*, Nat. Geosci., 2019.
+[^cite-K18]: Shunichi Kamata, *One-dimensional convective thermal evolution calculation using a modified mixing length theory: Application to Saturnian icy satellites*, J. Geophys. Res., 2018.
diff --git a/docs/Explanations/toy_model.md b/docs/Explanations/toy_model.md
new file mode 100644
index 00000000..6b65e670
--- /dev/null
+++ b/docs/Explanations/toy_model.md
@@ -0,0 +1,124 @@
+---
+tags:
+  - numerical methods
+  - finite element
+  - well-balanced schemes
+---
+
+# SPIDER: model overview
+
+Here you can find a detailed overview of the SPIDER formulation.
+
+!!! note 
+    This model overview is taken from the [notes](https://github.com/FormingWorlds/SPIDER/tree/main/notes/) and contains an extended description of the equations and derivations related to the SPIDER code. It is still **work in progress.** 
+
+## Finite element method representation of toy model
+
+### Analytical form
+
+Following [^cite-BSW18], the weak form of the toy model. Energy conservation is:
+
+$$- \nabla \cdot \vec{F} = 0$$
+
+Flux is:
+
+$$\vec{F} = - \kappa_h (2 \nabla S - \nabla S_{\rm liq})$$
+
+where $\nabla S_{\rm liq}$ is the gradient of the melting curve (liquidus). The eddy diffusivity for 1-D geometry is:
+
+$$\kappa_h= \begin{cases}
+  \frac{1}{64}\sqrt{-\nabla S \cdot \hat{r}} & \text{for } \nabla S \cdot \hat{r}<0 \\
+  0 & \text{for } \nabla S \cdot \hat{r} \ge 0
+\end{cases}$$
+
+Objective: determine $S$ (or $\nabla S$) for prescribed non-zero $F$.
+
+### Weak form
+
+Multiply energy equation by test function $v$ and integrate over domain $\Omega$:
+
+$$\int_\Omega \vec{F} \cdot \nabla v dx = \int_\Omega f v dx - \int_{\partial \Omega} \vec{F} \cdot \hat{n} v ds$$
+
+For nonlinear Poisson equation form with $q(u) = -\kappa_h$:
+
+$$\int_\Omega \left( -\kappa_h \nabla \tilde{S} \right) \cdot \nabla v dx = \int_\Omega f v dx - \int_{\Gamma_N} g v ds$$
+
+where Neumann boundary condition is:
+
+$$\kappa_h \nabla \tilde{S} \cdot \hat{n} = g$$
+
+Standard form $a(u,v)=L(v)$:
+
+$$a(u,v) = \int_\Omega -\kappa_h \nabla u \cdot \nabla v dx$$
+
+$$L(v) = \int_\Omega f v dx - \int_{\Gamma_N} g v ds$$
+
+## Variable substitution approach
+
+The convective and mixing fluxes often nearly cancel. Define adjusted variable:
+
+$$S = (1/2)S^{\rm liq} + \bar S + C$$
+
+where $C$ is chosen to shift entropy closer to liquidus. By construction:
+
+$$2S_r - S^{\rm liq}_r = 2\bar S_r$$
+
+Then:
+
+$$F = \kappa_h((1/2)S^{\rm liq}_r + \bar S_r) (2 \bar S_r)$$
+
+This eliminates the obvious cancellation. Additionally:
+
+$$\frac{\partial S}{\partial t} = \frac{\partial \bar S}{\partial t}$$
+
+However, this approach requires $\frac{d S_{liq}}{dr} = \frac{d S_{sol}}{dr}$ in the full model, which may be overly restrictive.
+
+## Well-balanced scheme approach
+
+A well-balanced scheme defines an equilibrium state that is exactly recovered to machine precision. Define and solve for equilibrium entropy profile that gives constant heat flux from surface boundary condition:
+
+$$F_{eqm} = F(S_{eqm}(r)) = F_{top}$$
+
+Decompose entropy into equilibrium plus perturbation:
+
+$$S(r,t) = S_{eqm}(r) + \delta S(r,t)$$
+
+By construction, when $\delta S=0$:
+
+$$F(r,t) = F(S_{eqm}(r)) = F_{top}$$
+
+The evolution equation for the toy model [^cite-BSW18]:
+
+$$\frac{\partial S}{\partial t} = - \frac{\partial F}{\partial r}$$
+
+becomes:
+
+$$\frac{\partial (\delta S)}{\partial t} = - \frac{\partial (\delta F)}{\partial r}$$
+
+where flux perturbation is:
+
+$$\delta F(S(r,t)) = F(S(r,t)) - F(S_{eqm}(r))$$
+
+By construction, $-\partial F(S_{eqm})/\partial r = 0$, simplifying to:
+
+$$\frac{\partial (\delta S)}{\partial t} = -\frac{\partial (\delta F)}{\partial r}$$
+
+### Key features of well-balanced approach
+
+- **Equilibrium state**: Entropy profile giving constant flux is exactly recovered to machine precision when perturbations vanish
+- **Flexibility**: Can remesh equilibrium state periodically as surface flux decays with time
+- **Nonlinearity retained**: RHS preserves full nonlinear flux form; equilibrium only ensures gradient is zero
+- **Recovery**: Total entropy $S$ and flux $F$ trivially recovered by addition
+
+### Comparison: variable substitution vs well-balanced
+
+**Variable substitution**: 
+- Simpler conceptually but requires $dS_{liq}/dr = dS_{sol}/dr$ (restrictive)
+- Implicitly includes mixing flux always
+
+**Well-balanced scheme**:
+- More complex but more flexible
+- No restrictive conditions on melting curves
+- Emphasis on perturbations may improve numerical stability
+
+[^cite-BSW18]: Dan J. Bower; Patrick Sanan; Aaron S. Wolf, *Numerical solution of a non-linear conservation law applicable to the interior dynamics of partially molten planets*, Phys. Earth Planet. Inter., 2018.

From c59312c4dace0bc7adb0e2779f69e871d5396579 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 14:43:16 +0100
Subject: [PATCH 34/67] make external mesh input part of README into how-to

---
 docs/How-to/external_mesh_input.md | 48 ++++++++++++++++++++++++++++++
 1 file changed, 48 insertions(+)
 create mode 100644 docs/How-to/external_mesh_input.md

diff --git a/docs/How-to/external_mesh_input.md b/docs/How-to/external_mesh_input.md
new file mode 100644
index 00000000..fc1804f3
--- /dev/null
+++ b/docs/How-to/external_mesh_input.md
@@ -0,0 +1,48 @@
+# External mesh input
+
+SPIDER can accept a pre-computed mesh from an external file instead of computing one internally from the Adams-Williamson equation of state. This enables coupling with structure solvers like [Zalmoxis](https://proteus-framework.org/Zalmoxis) that provide more accurate density profiles for non-Earth-like compositions.
+
+## 1. Enable external mesh mode
+
+Set these options when running SPIDER:
+
+| Option | Type | Description |
+|--------|------|-------------|
+| `-MESH_SOURCE` | `int` | `0` (default): internal AW mesh. `1`: read from external file. |
+| `-mesh_external_filename` | `string` | Path to external mesh file (required when `MESH_SOURCE=1`). |
+
+## 2. Prepare the mesh file
+
+The mesh file is plain text (SI units), ordered from surface to CMB.
+
+```text
+# <num_basic_nodes> <num_staggered_nodes>
+r_b[0] P_b[0] rho_b[0] g_b[0]      (surface)
+r_b[1] P_b[1] rho_b[1] g_b[1]
+...
+r_b[nb-1] P_b[nb-1] rho_b[nb-1] g_b[nb-1]  (CMB)
+r_s[0] P_s[0] rho_s[0] g_s[0]      (staggered)
+...
+r_s[ns-1] P_s[ns-1] rho_s[ns-1] g_s[ns-1]
+```
+
+!!! note "Rules"
+    - Columns are: radius [m], pressure [Pa], density [kg/m$^3$], gravity [m/s$^2$]
+    - Ordering is surface (largest radius) to CMB (smallest radius)
+    - Gravity should be negative (inward)
+    - `ns = nb - 1`
+    - First line starts with `#` and contains `nb` and `ns`
+
+## 3. Quick example
+
+```bash
+# From SPIDER root
+python tests/generate_aw_mesh.py -n 50 -o mesh.dat
+./spider -options_file tests/opts/blackbody50.opts -MESH_SOURCE 1 -mesh_external_filename mesh.dat
+```
+
+!!! info "EOS out-of-range"
+    With EOS lookup tables such as WolfBower2018, SPIDER issues a **one-time warning per table and direction** when pressure or entropy lies outside the tabulated range; subsequent out-of-range queries are silently clamped.
+
+    If the thermal expansion coefficient alpha becomes negative near table boundaries, it is reset to zero with a warning to prevent NaNs in the mixing length theory.
+

From 9a013dbcaa6605f86c8b1c50f6ab0d6ff292f85c Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 14:44:04 +0100
Subject: [PATCH 35/67] update navigation

---
 mkdocs.yml | 10 ++++++++++
 1 file changed, 10 insertions(+)

diff --git a/mkdocs.yml b/mkdocs.yml
index c0ebc3cc..963b7c3f 100644
--- a/mkdocs.yml
+++ b/mkdocs.yml
@@ -15,6 +15,7 @@ nav:
         - Quick installation: How-to/installation.md
         - Quadruple precision: How-to/quadruple_installation.md
       - Testing: How-to/test.md
+      - External mesh input: How-to/external_mesh_input.md
 
   - Tutorials:
       - First run: Tutorials/first_run.md
@@ -23,6 +24,15 @@ nav:
       - Model overview:
         - Thermodynamics: Explanations/basic_thermodynamics.md
         - Mass conservation and energy transport: Explanations/transport.md
+        - Material properties: Explanations/material_properties.md
+        - Mass coordinates: Explanations/mass_coordinates.md
+        - Parameterised fluxes: Explanations/parameterised_fluxes.md
+        - Phase separation and thermal evolution (Abe 1993): Explanations/abe1993.md
+        - Internal heating: Explanations/internal_heating.md
+        - Atmosphere: Explanations/atmosphere.md
+        - Boundary conditions: Explanations/boundary_conditions.md
+        - Hybrid equation of state: Explanations/hybrid_eos.md
+        - Toy model and numerical schemes: Explanations/toy_model.md
 
   - Reference:
       - Publications: Reference/publications.md

From d626b5fc73a790a6fcc9d98e369c8f7681b784e4 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 14:45:00 +0100
Subject: [PATCH 36/67] add link to external mesh input

---
 docs/How-to/test.md | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/docs/How-to/test.md b/docs/How-to/test.md
index e67b9fc8..6a27c9da 100644
--- a/docs/How-to/test.md
+++ b/docs/How-to/test.md
@@ -74,6 +74,8 @@ The test suite (defined in `tests/tests.yml`) runs several checks:
 | `external_mesh_roundtrip` | Verifies SPIDER accepts external mesh files and produces correct results. |
 | `non_aw_mesh` | Confirms SPIDER works with non-Adams-Williamson density profiles. |
 
+For setup details and file format requirements, see [External Mesh Input](external_mesh_input.md).
+
 Each test runs one or more commands and compares output against expected values with specified tolerances.
 
 ## Common test issues

From d4704dd7690319dfd06a97f288d50c6fb793f619 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 14:45:53 +0100
Subject: [PATCH 37/67] update badges and logo README

---
 README.md | 18 ++++++++++++------
 1 file changed, 12 insertions(+), 6 deletions(-)

diff --git a/README.md b/README.md
index 819ce3b2..c53ef9a1 100644
--- a/README.md
+++ b/README.md
@@ -1,12 +1,18 @@
 # SPIDER
 **Simulating Planetary Interior Dynamics with Extreme Rheology**
 
-![SPIDER Logo](notes/logo/spider.png)
-
-[![Build](https://github.com/djbower/spider/actions/workflows/ci.yml/badge.svg)](https://github.com/djbower/spider/actions)
-[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5682523.svg)](https://doi.org/10.5281/zenodo.5682523)
-
-
+<p align="center">
+  <img src="assets/spider.png" style="max-width:40%; height:auto;" alt="SPIDER logo">
+</p>
+
+<p align="center">
+  <a href="https://github.com/FormingWorlds/SPIDER/actions">
+    <img src="https://github.com/FormingWorlds/SPIDER/actions/workflows/ci.yml/badge.svg" alt="Build">
+  </a>
+  <a href="https://doi.org/10.5281/zenodo.5682523">
+    <img src="https://zenodo.org/badge/DOI/10.5281/zenodo.5682523.svg" alt="DOI">
+  </a>
+</p>
 
 A 1-D parameterised interior dynamics code for rocky planets with molten and/or solid interiors and support for volatile cycling, redox reactions, and radiative transfer in the atmosphere.
 

From 927eb5fc107dd74c7f53b0258c652750206a739a Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 14:53:23 +0100
Subject: [PATCH 38/67] slightly reorder to avoid 'mixing length theory' twice

---
 docs/Explanations/parameterised_fluxes.md | 32 +++++++++--------------
 1 file changed, 12 insertions(+), 20 deletions(-)

diff --git a/docs/Explanations/parameterised_fluxes.md b/docs/Explanations/parameterised_fluxes.md
index 005259be..a75e26d1 100644
--- a/docs/Explanations/parameterised_fluxes.md
+++ b/docs/Explanations/parameterised_fluxes.md
@@ -20,19 +20,19 @@ $$J_q = -\rho C_p \kappa \left( \frac{\partial T}{\partial r} \right)_S - \rho C
 
 where $\kappa$ is thermal diffusivity (conduction) and $\kappa_{\rm h}$ is eddy diffusivity (convection).
 
-The effective convective diffusivity is:
+The heat-transport diffusivity is a piecewise function depending on the heat-transport regime:
 
-$$\kappa_{\rm conv} = \begin{cases}
-  0 & \Delta(\delta_z T)_S \leq 0 \\
-  v_{\rm vis}l & 0 < {Re}_{\rm loc} < 9/8 \\
-  v_{\rm invis}l &  9/8 \leq { Re}_{\rm loc}
+$$\kappa_h= \begin{cases}
+  \kappa & \text{if } \kappa_{\rm vis} \le \kappa \\
+  \kappa_{\rm vis}  & \text{if } \kappa < \kappa_{\rm vis} < \nu \\
+  \kappa_{\rm invis} & \text{if } \nu \leq \kappa_{\rm vis}
 \end{cases}$$
 
-Convective velocities are given by:
+In either regime, the appropriate diffusivity is:
 
-$$v_{\rm vis} = \frac{\alpha |g| l^3}{18\nu}  \Delta(\delta_z T)_S$$
+$$\kappa_{\rm conv} \sim v_{\rm conv} l$$
 
-$$v_{\rm invis} = \sqrt{\frac{\alpha |g| l^2}{16}  \Delta(\delta_z T)_S}$$
+where $l$ is the convective mixing length.
 
 To remain consistent with the entropy-pressure formulation, we rewrite in terms of entropy gradients:
 
@@ -40,21 +40,13 @@ $$\Delta (\delta_r T)_S = \frac{T}{C_p} \frac{dS}{dr}$$
 
 $$J_q =-\rho C_p \kappa \left( \frac{\partial T}{\partial P}\right)_S \frac{dP}{dr} - \rho \kappa_{\rm h} T \frac{dS}{dr}$$
 
-## Mixing Length Theory
-
-The heat-transport diffusivity is a piecewise function depending on the heat-transport regime:
+## Velocity scalings
 
-$$\kappa_h= \begin{cases}
-  \kappa & \text{if } \kappa_{\rm vis} \le \kappa \\
-  \kappa_{\rm vis}  & \text{if } \kappa < \kappa_{\rm vis} < \nu \\
-  \kappa_{\rm invis} & \text{if } \nu \leq \kappa_{\rm vis}
-\end{cases}$$
-
-In either regime, the appropriate diffusivity is:
+Convective velocities are given by:
 
-$$\kappa_{\rm conv} \sim v_{\rm conv} l$$
+$$v_{\rm vis} = \frac{\alpha |g| l^3}{18\nu}  \Delta(\delta_z T)_S$$
 
-where $l$ is the convective mixing length.
+$$v_{\rm invis} = \sqrt{\frac{\alpha |g| l^2}{16}  \Delta(\delta_z T)_S}$$
 
 ### Viscous scaling
 

From 61ddce0cd3920bfe2fef40842593bdcd3159f61a Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 14:59:33 +0100
Subject: [PATCH 39/67] update docs.yaml for zensical, copied from zalmoxis

---
 .github/workflows/docs.yaml | 28 ++++++++++++++--------------
 1 file changed, 14 insertions(+), 14 deletions(-)

diff --git a/.github/workflows/docs.yaml b/.github/workflows/docs.yaml
index 644d1707..b925da49 100644
--- a/.github/workflows/docs.yaml
+++ b/.github/workflows/docs.yaml
@@ -5,25 +5,25 @@ on:
       - master
       - main
 permissions:
-  contents: write
+  contents: read
+  pages: write
+  id-token: write
 jobs:
   deploy:
+    environment:
+      name: github-pages
+      url: ${{ steps.deployment.outputs.page_url }}
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v4
-      - name: Configure Git Credentials
-        run: |
-          git config user.name github-actions[bot]
-          git config user.email 41898282+github-actions[bot]@users.noreply.github.com
+      - uses: actions/configure-pages@v5
+      - uses: actions/checkout@v5
       - uses: actions/setup-python@v5
         with:
           python-version: 3.x
-      - run: echo "cache_id=$(date --utc '+%V')" >> $GITHUB_ENV
-      - uses: actions/cache@v4
+      - run: pip install zensical markdown-include pymdown-extensions mkdocstrings mkdocstrings-python
+      - run: zensical build --clean 
+      - uses: actions/upload-pages-artifact@v4
         with:
-          key: mkdocs-material-${{ env.cache_id }}
-          path: ~/.cache
-          restore-keys: |
-            mkdocs-material-
-      - run: pip install mkdocs-material markdown-include pymdown-extensions mkdocstrings  mkdocstrings-python mkdocs-bibtex
-      - run: mkdocs gh-deploy --force
+          path: site
+      - uses: actions/deploy-pages@v4
+        id: deployment
\ No newline at end of file

From bc48be44084a5632c1fe81018aee75d5bdde1460 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 15:00:21 +0100
Subject: [PATCH 40/67] update ci workflow to also test the new installer
 script

---
 .github/workflows/ci.yml | 16 ++++++++++++++++
 1 file changed, 16 insertions(+)

diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
index 2aac3a29..1ebf552c 100644
--- a/.github/workflows/ci.yml
+++ b/.github/workflows/ci.yml
@@ -46,3 +46,19 @@ jobs:
       with:
         name: spider-sciath-test-dir
         path: test_dir
+
+  installer-smoke:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - name: Install Python requirements
+        run: pip install -r py/requirements.txt
+      - name: Run installer
+        run: ./tools/get_spider.sh
+      - name: Test with SciATH
+        run: |
+          cd tests && git clone https://github.com/sciath/sciath --depth=1 && cd -
+          export PYTHONPATH=$PYTHONPATH:$PWD/tests/sciath
+          mkdir -p test_dir && cd test_dir
+          python -m sciath -d -w pth.conf
+          python -m sciath -f -w pth.conf ../tests/tests.yml
\ No newline at end of file

From cd2eb4d5d9c539db397a9981ddc8913445bcde23 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 15:07:33 +0100
Subject: [PATCH 41/67] fix memory issue: Copy  into a local scalar before
 restoring the PETSc array.

---
 rhs.c | 14 +++++++++-----
 1 file changed, 9 insertions(+), 5 deletions(-)

diff --git a/rhs.c b/rhs.c
index b20e7b16..4907c030 100644
--- a/rhs.c
+++ b/rhs.c
@@ -20,6 +20,7 @@ PetscErrorCode RHSFunction(TS ts,PetscReal t,Vec sol_in,Vec rhs,void *ptr)
   Solution             *S = &E->solution;
   PetscScalar          *arr_dSdt_s, *arr_rhs_b;
   const PetscScalar    *arr_Etot, *arr_capacitance_s, *arr_temp_s, *arr_cp_s, *arr_Htot_s, *arr_xi_s;
+  PetscScalar          dSdt_s0;
   PetscMPIInt          rank,size;
   DM                   da_s = E->da_s, da_b=E->da_b;
   PetscInt             i,v,ihi_s,ilo_s,w_s,numpts_b;
@@ -60,7 +61,7 @@ PetscErrorCode RHSFunction(TS ts,PetscReal t,Vec sol_in,Vec rhs,void *ptr)
   arr_dSdt_s[0] = ( arr_Etot[1] - arr_Etot[0] ) / arr_capacitance_s[0];
   arr_dSdt_s[0] += arr_Htot_s[0] / arr_temp_s[0];
 
-  /* dSdt at staggered nodes and d/dt(dS/dr) at internal basic nodes */
+  /* dSdt at staggered nodes and d/dt(dS/dxi) at internal basic nodes */
   for(i=ilo_s+1; i<ihi_s; ++i){
     /* dSdt at staggered nodes */
     /* need this quantity for coupling to atmosphere evolution */
@@ -71,10 +72,13 @@ PetscErrorCode RHSFunction(TS ts,PetscReal t,Vec sol_in,Vec rhs,void *ptr)
     arr_rhs_b[i] /= arr_xi_s[i] - arr_xi_s[i-1]; // note dxi is negative
   }
 
+  /* Save before restoring PETSc arrays */
+  dSdt_s0 = arr_dSdt_s[0];
+
   /* dTsurf/dr */
   /* A->dtsurfdt already contains contribution of dTsurf/dT */
   /* By chain rule, just need dT/dt */
-  A->dtsurfdt *= arr_dSdt_s[0] * arr_temp_s[0] / arr_cp_s[0];
+  A->dtsurfdt *= dSdt_s0 * arr_temp_s[0] / arr_cp_s[0];
   /* add effect of gradient to above 0.5*d/dt (dS/dxi)? */
 
   ierr = DMDAVecRestoreArrayRead(da_s,M->xi_s,&arr_xi_s);CHKERRQ(ierr);
@@ -92,7 +96,7 @@ PetscErrorCode RHSFunction(TS ts,PetscReal t,Vec sol_in,Vec rhs,void *ptr)
   /* apply cmb boundary condition to rhs */
   ierr = set_cmb_entropy_gradient_update( E, rhs_b );CHKERRQ(ierr);
 
-  /* must be here since must be after dS/dt computation 
+  /* must be here since must be after dS/dt computation
      only relevant for 2 phases.  Perhaps need to tidy up similar
      functionality, like output of rheological front, etc. */
   if( P->n_phases == 2 ){
@@ -106,7 +110,7 @@ PetscErrorCode RHSFunction(TS ts,PetscReal t,Vec sol_in,Vec rhs,void *ptr)
   ierr = VecCopy(rhs_b,subVecs[E->solutionSlots[SPIDER_SOLUTION_FIELD_DSDXI_B]]);CHKERRQ(ierr);
 
   /* S0 */
-  ierr = VecSetValue(subVecs[E->solutionSlots[SPIDER_SOLUTION_FIELD_S0]],0,arr_dSdt_s[0],INSERT_VALUES);CHKERRQ(ierr);
+  ierr = VecSetValue(subVecs[E->solutionSlots[SPIDER_SOLUTION_FIELD_S0]],0,dSdt_s0,INSERT_VALUES);CHKERRQ(ierr);
 
   /* volatiles and reactions */
 
@@ -138,4 +142,4 @@ PetscErrorCode RHSFunction(TS ts,PetscReal t,Vec sol_in,Vec rhs,void *ptr)
   ierr = VecDestroy(&rhs_b);CHKERRQ(ierr);
 
   PetscFunctionReturn(0);
-}
+}
\ No newline at end of file

From 9e918846aa4767f2b602d27b4c1a803ab601ac5c Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 15:15:51 +0100
Subject: [PATCH 42/67] Update .github/workflows/docs.yaml with material and
 bibtex

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
---
 .github/workflows/docs.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/docs.yaml b/.github/workflows/docs.yaml
index b925da49..e2fb3571 100644
--- a/.github/workflows/docs.yaml
+++ b/.github/workflows/docs.yaml
@@ -20,7 +20,7 @@ jobs:
       - uses: actions/setup-python@v5
         with:
           python-version: 3.x
-      - run: pip install zensical markdown-include pymdown-extensions mkdocstrings mkdocstrings-python
+      - run: pip install zensical markdown-include pymdown-extensions mkdocstrings mkdocstrings-python mkdocs-material mkdocs-bibtex
       - run: zensical build --clean 
       - uses: actions/upload-pages-artifact@v4
         with:

From 6439acb0af091ec7a6abaedf1018f2cc22243179 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 15:16:39 +0100
Subject: [PATCH 43/67] Update README.md logo

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
---
 README.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/README.md b/README.md
index c53ef9a1..dc1f2bc6 100644
--- a/README.md
+++ b/README.md
@@ -2,7 +2,7 @@
 **Simulating Planetary Interior Dynamics with Extreme Rheology**
 
 <p align="center">
-  <img src="assets/spider.png" style="max-width:40%; height:auto;" alt="SPIDER logo">
+  <img src="docs/assets/spider.png" style="max-width:40%; height:auto;" alt="SPIDER logo">
 </p>
 
 <p align="center">

From ada0b50f4d97e65f404a09ee6a581e626eb2db68 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 15:17:23 +0100
Subject: [PATCH 44/67] Update mkdocs.ymlL remoe mathjax

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
---
 mkdocs.yml | 1 -
 1 file changed, 1 deletion(-)

diff --git a/mkdocs.yml b/mkdocs.yml
index 963b7c3f..7a8cbe6e 100644
--- a/mkdocs.yml
+++ b/mkdocs.yml
@@ -124,7 +124,6 @@ extra_javascript:
   - https://unpkg.com/katex@0/dist/katex.min.js
   - https://unpkg.com/katex@0/dist/contrib/auto-render.min.js
   - javascripts/katex.js
-  - https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js
   - javascripts/header-links.js
 
 # footer:

From 55ddb83e56a17e38a5160d052a7c8e4f2da1974c Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 15:18:19 +0100
Subject: [PATCH 45/67] Update docs/How-to/test.md, fix code block

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
---
 docs/How-to/test.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/How-to/test.md b/docs/How-to/test.md
index 6a27c9da..280b42c5 100644
--- a/docs/How-to/test.md
+++ b/docs/How-to/test.md
@@ -34,7 +34,7 @@ export PETSC_ARCH=arch-xxx-yyy
 !!! info "What to set for `PETSC_DIR` and `PETSC_ARCH?`"   
     The SPIDER installer automatically reports the `PETSC_ARCH` and `PETSC_DIR` that PETSc was built against. To see what you need to set for these variables, run the installer again:
     ```bash
-    .tools/get_spider.sh
+    ./tools/get_spider.sh
     ```
 
 ## 3. Test

From 3f20b67b8719736dd22984e3478969cc5362a85b Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 15:18:59 +0100
Subject: [PATCH 46/67] Update py/citations.py: wrap in main()

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
---
 py/citations.py | 71 ++++++++++++++++++++++++++-----------------------
 1 file changed, 38 insertions(+), 33 deletions(-)

diff --git a/py/citations.py b/py/citations.py
index 88bbe897..75f6242f 100644
--- a/py/citations.py
+++ b/py/citations.py
@@ -36,47 +36,52 @@ def format_entry(entry):
     parts = [authors, f"*{title}*", journal, address, year]
     return ", ".join(p for p in parts if p) + "."
 
-with open(BIB_FILE, "r", encoding="utf-8") as f:
-    bib_db = bibtexparser.load(f)
+def main():
+    with open(BIB_FILE, "r", encoding="utf-8") as f:
+        bib_db = bibtexparser.load(f)
 
-bib_map = {e["ID"]: format_entry(e) for e in bib_db.entries if "ID" in e}
+    bib_map = {e["ID"]: format_entry(e) for e in bib_db.entries if "ID" in e}
 
-for md_file in DOCS_DIR.rglob("*.md"):
-    text = md_file.read_text(encoding="utf-8")
+    for md_file in DOCS_DIR.rglob("*.md"):
+        text = md_file.read_text(encoding="utf-8")
 
-    # Skip files that do not contain raw citation syntax.
-    if not CITE_PATTERN.search(text):
-        print(f"Skipped {md_file} (no [@...] citations found)")
-        continue
+        # Skip files that do not contain raw citation syntax.
+        if not CITE_PATTERN.search(text):
+            print(f"Skipped {md_file} (no [@...] citations found)")
+            continue
 
-    used = {}
+        used = {}
 
-    def repl(match):
-        key = match.group(1)
-        suffix = match.group(2).strip()
-        used[key] = bib_map.get(key, f"Missing bibliography entry for {key}.")
-        if suffix:
-            return f"[^cite-{key}], {suffix}"
-        return f"[^cite-{key}]"
+        def repl(match):
+            key = match.group(1)
+            suffix = match.group(2).strip()
+            used[key] = bib_map.get(key, f"Missing bibliography entry for {key}.")
+            if suffix:
+                return f"[^cite-{key}], {suffix}"
+            return f"[^cite-{key}]"
 
-    new_text = CITE_PATTERN.sub(repl, text)
+        new_text = CITE_PATTERN.sub(repl, text)
 
-    if used:
-        footnotes = "\n".join(
-            f"[^cite-{key}]: {value}" for key, value in used.items()
-        )
+        if used:
+            footnotes = "\n".join(
+                f"[^cite-{key}]: {value}" for key, value in used.items()
+            )
 
-        # Remove an existing \bibliography line if present
-        new_text = re.sub(r"(?m)^\s*\\bibliography\s*$\n?", "", new_text)
+            # Remove an existing \bibliography line if present
+            new_text = re.sub(r"(?m)^\s*\\bibliography\s*$\n?", "", new_text)
 
-        # Remove any old generated cite footnotes before appending fresh ones
-        new_text = re.sub(
-            r"(?m)^\[\^cite-[A-Za-z0-9:_-]+\]:\s.*(?:\n(?!\[\^cite-).*)*",
-            "",
-            new_text
-        ).rstrip()
+            # Remove any old generated cite footnotes before appending fresh ones
+            new_text = re.sub(
+                r"(?m)^\[\^cite-[A-Za-z0-9:_-]+\]:\s.*(?:\n(?!\[\^cite-).*)*",
+                "",
+                new_text
+            ).rstrip()
 
-        new_text += "\n\n" + footnotes + "\n"
+            new_text += "\n\n" + footnotes + "\n"
 
-    md_file.write_text(new_text, encoding="utf-8")
-    print(f"Processed {md_file}")
\ No newline at end of file
+        md_file.write_text(new_text, encoding="utf-8")
+        print(f"Processed {md_file}")
+
+
+if __name__ == "__main__":
+    main()
\ No newline at end of file

From e7c6f4b9e27e5037422a1e6a164006e5fe454b10 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 18:16:55 +0100
Subject: [PATCH 47/67] add python version note

---
 docs/How-to/installation.md | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/docs/How-to/installation.md b/docs/How-to/installation.md
index e0feae79..17b2da9c 100644
--- a/docs/How-to/installation.md
+++ b/docs/How-to/installation.md
@@ -72,6 +72,9 @@ To ensure you have everything installed, run:
 
 ### 1. Create a Conda environment [optional]
 
+!!! warning "Python version"
+    PETSc requires Python <= 3.12. If you do not make use of Conda, make sure your active environment uses a compatible version.
+
 If you use Conda, it is recommended to build and run SPIDER inside a dedicated environment. This keeps the Python dependencies for SPIDER and optional tools such as SciATH separate from your base environment.
 
 Create and activate a Python 3.12 environment:
@@ -81,9 +84,6 @@ conda create -n spider python=3.12
 conda activate spider
 ``` 
 
-!!! Note
-    This Conda environment manages Python packages only. SPIDER itself is compiled with make, and PETSc is built by `./tools/get_spider.sh`.
-
 ### 2. Clone SPIDER
 
 ```bash

From 2b590f6c525b8cf54433ecc8f0c71a0dc4a8ec8f Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 18:23:27 +0100
Subject: [PATCH 48/67] restore mathjax and remove katex

---
 mkdocs.yml | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/mkdocs.yml b/mkdocs.yml
index 7a8cbe6e..76435368 100644
--- a/mkdocs.yml
+++ b/mkdocs.yml
@@ -121,10 +121,8 @@ markdown_extensions:
   - footnotes
 
 extra_javascript:
-  - https://unpkg.com/katex@0/dist/katex.min.js
-  - https://unpkg.com/katex@0/dist/contrib/auto-render.min.js
-  - javascripts/katex.js
   - javascripts/header-links.js
+  - https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js
 
 # footer:
 extra:

From 7ef8a6a449720af8b062a2195edbb94022251b1a Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 18:30:44 +0100
Subject: [PATCH 49/67] verify curl, unzip, make, python3 available in
 installer

---
 tools/get_petsc.sh | 46 +++++++++++++++++++++++++++++++++-------------
 1 file changed, 33 insertions(+), 13 deletions(-)

diff --git a/tools/get_petsc.sh b/tools/get_petsc.sh
index 0b72a32a..de6c1a25 100755
--- a/tools/get_petsc.sh
+++ b/tools/get_petsc.sh
@@ -50,8 +50,6 @@ set -euo pipefail
 # -----------------------------------------------------------------------------
 # Console stream setup
 # -----------------------------------------------------------------------------
-# Keep a handle to the terminal when possible so we can show concise progress
-# messages there while redirecting the noisy command output to a log file.
 if tty -s 2>/dev/null && [[ -w /dev/tty ]]; then
     exec 3>/dev/tty
     exec 4>/dev/tty
@@ -106,7 +104,7 @@ url="https://osf.io/download/p5vxq/"
 logfile=""
 
 on_error() {
-    local rc=$?  # must be first line — captures the failing command's exit code
+    local rc=$?
 
     console ""
     console "========================================"
@@ -122,6 +120,10 @@ on_error() {
     console " Troubleshooting:"
 
     case "$current_step" in
+        *"required tools"*)
+            console "   - Install the missing prerequisite and re-run the script"
+            console "   - On minimal HPC/login nodes, load any needed modules first"
+            ;;
         *"Download"*)
             console "   - Check your internet connection"
             console "   - Verify the OSF URL is accessible: $url"
@@ -170,7 +172,27 @@ else
 fi
 
 # -----------------------------------------------------------------------------
-# 2. Determine SPIDER repo root and target PETSc directory
+# 2. Verify required tools are available
+# -----------------------------------------------------------------------------
+current_step="Verifying required tools"
+
+for cmd in curl unzip make; do
+    if ! command -v "$cmd" >/dev/null 2>&1; then
+        echo "ERROR: Required command '$cmd' not found in PATH." >&2
+        echo "Install it first and re-run this script." >&2
+        exit 1
+    fi
+done
+
+# realpath is optional, but python3 is required as the fallback
+if ! command -v realpath >/dev/null 2>&1 && ! command -v python3 >/dev/null 2>&1; then
+    echo "ERROR: Neither 'realpath' nor 'python3' was found in PATH." >&2
+    echo "Install one of them so the script can resolve paths correctly." >&2
+    exit 1
+fi
+
+# -----------------------------------------------------------------------------
+# 3. Determine SPIDER repo root and target PETSc directory
 # -----------------------------------------------------------------------------
 current_step="Setting up working directory"
 
@@ -188,7 +210,7 @@ fi
 export PETSC_DIR="$workpath"
 
 # -----------------------------------------------------------------------------
-# 3. Set up logging
+# 4. Set up logging
 # -----------------------------------------------------------------------------
 current_step="Setting up logging"
 
@@ -197,8 +219,6 @@ mkdir -p "$log_dir"
 timestamp="$(date +%Y%m%d-%H%M%S)"
 logfile="$log_dir/get_petsc-$timestamp.log"
 
-# Redirect normal stdout/stderr to the logfile. High-level user messages still
-# go to the terminal via fd 3.
 exec >>"$logfile" 2>&1
 
 announce "Logging PETSc build to: $logfile"
@@ -211,7 +231,7 @@ rm -rf "$workpath"
 mkdir -p "$workpath"
 
 # -----------------------------------------------------------------------------
-# 4. Download PETSc 3.19.0 from OSF
+# 5. Download PETSc 3.19.0 from OSF
 # -----------------------------------------------------------------------------
 current_step="Downloading PETSc archive from OSF"
 
@@ -227,7 +247,7 @@ unzip -qq "$zipfile" -d "$workpath"
 rm -f "$zipfile"
 
 # -----------------------------------------------------------------------------
-# 5. Determine platform-specific configure flags
+# 6. Determine platform-specific configure flags
 # -----------------------------------------------------------------------------
 current_step="Determining platform-specific flags"
 
@@ -301,7 +321,7 @@ if [[ -z "$mpi_flag" ]] && ! command -v mpirun >/dev/null 2>&1; then
 fi
 
 # -----------------------------------------------------------------------------
-# 6. Configure PETSc
+# 7. Configure PETSc
 # -----------------------------------------------------------------------------
 current_step="Configuring PETSc (./configure)"
 
@@ -339,7 +359,7 @@ fi
 ./configure "${configure_args[@]}"
 
 # -----------------------------------------------------------------------------
-# 7. Build PETSc
+# 8. Build PETSc
 # -----------------------------------------------------------------------------
 current_step="Building PETSc (make all)"
 
@@ -349,7 +369,7 @@ announce "Building PETSc with $ncpu CPUs..."
 make PETSC_DIR="$PETSC_DIR" PETSC_ARCH="$PETSC_ARCH" -j "$ncpu" all
 
 # -----------------------------------------------------------------------------
-# 8. Run PETSc self-tests
+# 9. Run PETSc self-tests
 # -----------------------------------------------------------------------------
 current_step="Testing PETSc (make check)"
 
@@ -358,7 +378,7 @@ announce "Testing PETSc..."
 make PETSC_DIR="$PETSC_DIR" PETSC_ARCH="$PETSC_ARCH" check
 
 # -----------------------------------------------------------------------------
-# 9. Done
+# 10. Done
 # -----------------------------------------------------------------------------
 cd "$olddir"
 

From 79bfe51a8a0bcdb007e14efaa970ed762ce001c6 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 18:37:24 +0100
Subject: [PATCH 50/67] Add prerequisites check to get_spider.sh

---
 tools/get_spider.sh | 52 +++++++++++++++++++++++++++++++--------------
 1 file changed, 36 insertions(+), 16 deletions(-)

diff --git a/tools/get_spider.sh b/tools/get_spider.sh
index 378ed4d0..c4a0f5f6 100755
--- a/tools/get_spider.sh
+++ b/tools/get_spider.sh
@@ -72,7 +72,11 @@ portable_realpath() {
 }
 
 portable_abspath() {
-    python3 -c "import os,sys; print(os.path.abspath(sys.argv[1]))" "$1"
+    if command -v realpath >/dev/null 2>&1; then
+        realpath -m "$1" 2>/dev/null || python3 -c "import os,sys; print(os.path.abspath(sys.argv[1]))" "$1"
+    else
+        python3 -c "import os,sys; print(os.path.abspath(sys.argv[1]))" "$1"
+    fi
 }
 
 # -----------------------------------------------------------------------------
@@ -136,6 +140,10 @@ on_error() {
     console " Troubleshooting:"
 
     case "$current_step" in
+        *"required tools"*)
+            console "   - Install the missing prerequisite and re-run the script"
+            console "   - On minimal HPC/login nodes, load any needed modules first"
+            ;;
         *"PETSc"*)
             console "   - Check the PETSc installer output above for errors"
             console "   - Re-run ./tools/get_petsc.sh manually if needed"
@@ -179,7 +187,26 @@ else
 fi
 
 # -----------------------------------------------------------------------------
-# 2. Locate SPIDER checkout to build
+# 2. Verify required tools are available
+# -----------------------------------------------------------------------------
+current_step="Verifying required tools"
+
+for cmd in make; do
+    if ! command -v "$cmd" >/dev/null 2>&1; then
+        echo "ERROR: Required command '$cmd' not found in PATH." >&2
+        exit 1
+    fi
+done
+
+# portable_abspath / portable_realpath need either realpath or python3
+if ! command -v realpath >/dev/null 2>&1 && ! command -v python3 >/dev/null 2>&1; then
+    echo "ERROR: Neither 'realpath' nor 'python3' was found in PATH." >&2
+    echo "Install one of them so the script can resolve paths correctly." >&2
+    exit 1
+fi
+
+# -----------------------------------------------------------------------------
+# 3. Locate SPIDER checkout to build
 # -----------------------------------------------------------------------------
 current_step="Locating SPIDER checkout"
 
@@ -212,7 +239,7 @@ fi
 workpath="$(portable_realpath "$workpath")"
 
 # -----------------------------------------------------------------------------
-# 3. Set up logging
+# 4. Set up logging
 # -----------------------------------------------------------------------------
 current_step="Setting up logging"
 
@@ -226,7 +253,7 @@ exec >>"$logfile" 2>&1
 announce "Logging SPIDER build to: $logfile"
 
 # -----------------------------------------------------------------------------
-# 4. Locate or bootstrap PETSc installation
+# 5. Locate or bootstrap PETSc installation
 # -----------------------------------------------------------------------------
 current_step="Validating PETSc installation"
 
@@ -258,7 +285,7 @@ announce "PETSC_DIR  = $PETSC_DIR"
 announce "PETSC_ARCH = $PETSC_ARCH"
 
 # -----------------------------------------------------------------------------
-# 5. macOS-specific environment setup
+# 6. macOS-specific environment setup
 # -----------------------------------------------------------------------------
 if [[ "$OSTYPE" == darwin* ]]; then
     if command -v xcrun >/dev/null 2>&1; then
@@ -269,17 +296,10 @@ if [[ "$OSTYPE" == darwin* ]]; then
 fi
 
 # -----------------------------------------------------------------------------
-# 6. Verify build tools are available
+# 7. Verify build tools are available
 # -----------------------------------------------------------------------------
 current_step="Verifying build tools"
 
-for cmd in python3 make; do
-    if ! command -v "$cmd" >/dev/null 2>&1; then
-        echo "ERROR: Required command '$cmd' not found in PATH." >&2
-        exit 1
-    fi
-done
-
 if ! command -v mpicc >/dev/null 2>&1; then
     announce "WARNING: mpicc not found in PATH."
     announce "         This is fine if PETSc was built with downloaded MPICH and the"
@@ -287,7 +307,7 @@ if ! command -v mpicc >/dev/null 2>&1; then
 fi
 
 # -----------------------------------------------------------------------------
-# 7. Build SPIDER
+# 8. Build SPIDER
 # -----------------------------------------------------------------------------
 current_step="Building SPIDER (make)"
 
@@ -307,7 +327,7 @@ cd "$workpath"
 make -j "$njobs"
 
 # -----------------------------------------------------------------------------
-# 8. Verify the build produced the SPIDER binary
+# 9. Verify the build produced the SPIDER binary
 # -----------------------------------------------------------------------------
 current_step="Verifying SPIDER binary"
 
@@ -323,7 +343,7 @@ announce ""
 announce "Build successful: $spider_version"
 
 # -----------------------------------------------------------------------------
-# 9. Done
+# 10. Done
 # -----------------------------------------------------------------------------
 cd "$olddir"
 

From 786f6fb442d2a45499114c45f06d4c48ae1f8008 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 18:38:57 +0100
Subject: [PATCH 51/67] update explanation get_petsc

---
 tools/get_petsc.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tools/get_petsc.sh b/tools/get_petsc.sh
index de6c1a25..cd073275 100755
--- a/tools/get_petsc.sh
+++ b/tools/get_petsc.sh
@@ -6,7 +6,7 @@
 # Downloads PETSc 3.19.0 from OSF and builds it with sundials2 support.
 # SPIDER is a pure C code, so C++ and Fortran compilers are disabled.
 #
-# This script is intended to live inside the SPIDER repository:
+# This script lives inside the SPIDER repository:
 #
 #   SPIDER/
 #   ├── tools/

From 5e97d9ccb16effaea9016be2325de7a5cf8a613b Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 20:07:37 +0100
Subject: [PATCH 52/67] Update citations.py: bibtexparser in try except

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
---
 py/citations.py | 9 ++++++++-
 1 file changed, 8 insertions(+), 1 deletion(-)

diff --git a/py/citations.py b/py/citations.py
index 75f6242f..4928331a 100644
--- a/py/citations.py
+++ b/py/citations.py
@@ -1,6 +1,13 @@
 import re
 from pathlib import Path
-import bibtexparser
+try:
+    import bibtexparser
+except ImportError as exc:
+    raise SystemExit(
+        "The 'bibtexparser' package is required to run py/citations.py. "
+        "Please install it (e.g., with 'pip install bibtexparser') and "
+        "ensure it is listed in py/requirements.txt."
+    ) from exc
 
 DOCS_DIR = Path("docs")
 BIB_FILE = DOCS_DIR / "refs.bib"

From 31dc0285726618aed1bdd8d08798dff80339d43b Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 20:08:09 +0100
Subject: [PATCH 53/67] Update proteus_framework.md: fix <br>

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
---
 docs/proteus_framework.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/docs/proteus_framework.md b/docs/proteus_framework.md
index 90c5b992..d0f3c6a1 100644
--- a/docs/proteus_framework.md
+++ b/docs/proteus_framework.md
@@ -15,6 +15,6 @@ You can find the <b>documentation of each PROTEUS module</b> in the sidebar.
 <br>
 
 <p align="center">
-      <img src="assets/schematic_round.png" style="max-width: 90%; height: auto;"></br>
-      <b>Schematic of PROTEUS components and corresponding modules.</b> </br>
+      <img src="assets/schematic_round.png" style="max-width: 90%; height: auto;"><br>
+      <b>Schematic of PROTEUS components and corresponding modules.</b> <br>
 </p>
\ No newline at end of file

From fe5f94d242583bb9654975ae1c2fc13abeb5b346 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 20:08:22 +0100
Subject: [PATCH 54/67] Update test.md: fix plots path

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
---
 docs/How-to/test.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/How-to/test.md b/docs/How-to/test.md
index 280b42c5..106740a4 100644
--- a/docs/How-to/test.md
+++ b/docs/How-to/test.md
@@ -125,7 +125,7 @@ pip install -r py/requirements.txt
 After a test run completes, you can manually compare your output against known good results. A quick way to check everything worked well, is by comparing plots. If you have VS Code's `code` installed:
 
 ```bash
-code test_dir/plot_test_output/sandbox/interior.pdf
+code test_dir/plot_test_output/sandbox/plots/interior.pdf
 code tests/expected_output/blackbody50-interior.png
 ```
 

From 757121b80ed6c66352a66166f1fdb9ec5d123611 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 21:11:53 +0100
Subject: [PATCH 55/67] Update quadruple_installation.md: fix typo

Co-authored-by: Tim Lichtenberg <lichtenberg.tim@gmail.com>
---
 docs/How-to/quadruple_installation.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/How-to/quadruple_installation.md b/docs/How-to/quadruple_installation.md
index 23b3d76f..e0db1105 100644
--- a/docs/How-to/quadruple_installation.md
+++ b/docs/How-to/quadruple_installation.md
@@ -81,7 +81,7 @@ ccmake .
 In `ccmake`, set values similar to:
 
 !!! note "Using the ccmake interface"
-    When using the ``ccmake` interface, make sure you type "c" to configure once you have entered these values, then "g" to generate and exit.
+    When using the `ccmake` interface, make sure you type "c" to configure once you have entered these values, then "g" to generate and exit.
 
 ```
 CMAKE_C_COMPILER: gcc

From 507f9407360fae6930eaa14481481237530b7de1 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sat, 21 Mar 2026 21:12:17 +0100
Subject: [PATCH 56/67] Update ci.yml: use actions v6

Co-authored-by: Tim Lichtenberg <lichtenberg.tim@gmail.com>
---
 .github/workflows/ci.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
index 1ebf552c..ca0291e6 100644
--- a/.github/workflows/ci.yml
+++ b/.github/workflows/ci.yml
@@ -50,7 +50,7 @@ jobs:
   installer-smoke:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v6
       - name: Install Python requirements
         run: pip install -r py/requirements.txt
       - name: Run installer

From 275faccba549aee19e80f0ecf56bd0c8896779ad Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sun, 22 Mar 2026 17:01:11 +0100
Subject: [PATCH 57/67] Update docs/index.md: fix link

Co-authored-by: Harrison Nicholls <32022679+nichollsh@users.noreply.github.com>
---
 docs/index.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/index.md b/docs/index.md
index 38aa6a57..33a371ab 100644
--- a/docs/index.md
+++ b/docs/index.md
@@ -18,7 +18,7 @@
 SPIDER is a 1-D parameterised interior dynamics code for rocky planets with molten and/or solid interiors and support for volatile cycling, redox reactions, and radiative transfer in the atmosphere.
 
 !!! note 
-    This documentation describes the version of SPIDER as part of the [PROTEUS Framework](https://proteus-framework.org/proteus). For the original SPIDER code, see [djbower/SPIDER](https://github.com/djbower/spider).
+    This documentation describes the version of SPIDER as part of the [PROTEUS Framework](https://proteus-framework.org/PROTEUS). For the original SPIDER code, see [djbower/SPIDER](https://github.com/djbower/spider).
 
 If you plan to contribute to SPIDER, please read our [Code of Conduct](Community/CODE_OF_CONDUCT.md).
 If you are running into problems, please do not hesitate to raise an [Issue](https://github.com/FormingWorlds/SPIDER/issues).

From 1acb041bf92a015a91b67a0e618ebddc966f86c4 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sun, 22 Mar 2026 17:18:15 +0100
Subject: [PATCH 58/67] add same header to explanation file as the others

---
 docs/Explanations/internal_heating.md | 21 ++++++++++++++++-----
 1 file changed, 16 insertions(+), 5 deletions(-)

diff --git a/docs/Explanations/internal_heating.md b/docs/Explanations/internal_heating.md
index 8d70cefe..4611e848 100644
--- a/docs/Explanations/internal_heating.md
+++ b/docs/Explanations/internal_heating.md
@@ -1,6 +1,20 @@
+---
+tags:
+  - radiogenic heating
+  - radionuclides
+  - internal heat
+---
+
+# SPIDER: model overview
+
+Here you can find a detailed overview of the SPIDER formulation.
+
+!!! note 
+    This model overview is taken from the [notes](https://github.com/FormingWorlds/SPIDER/tree/main/notes/) and contains an extended description of the equations and derivations related to the SPIDER code. It is still **work in progress.** 
+
 ## Radioactive heating
 
-The concentration $X_i$ of a given isotope $i$ is [^cite-TS14]:
+The concentration $X_i$ of a given isotope $i$ is [@TS14]:
 
 $$X_i(t_\mathrm{age})= X_{i0} \exp{\left( \frac{t_\mathrm{age} \ln2}{T_{i1/2}} \right)}$$
 
@@ -33,7 +47,4 @@ Total heating rate is the sum:
 
 $$H(t) = \sum_i H_i(t)$$
 
-Note that [^cite-RUE17] computes bulk element power ensuring internal consistency.
-
-[^cite-TS14]: Turcotte, D.; Schubert, G., *Geodynamics*, Cambridge University Press, 2014.
-[^cite-RUE17]: Thomas Ruedas, *Radioactive heat production of six geologically important nuclides*, Geochem. Geophy. Geosys., 2017.
+Note that [@RUE17] computes bulk element power ensuring internal consistency.

From fc29ef394a652c58853a6844dccd3c3e9a11f0af Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sun, 22 Mar 2026 17:21:20 +0100
Subject: [PATCH 59/67] delete redundant file

---
 docs/javascripts/katex.js | 10 ----------
 1 file changed, 10 deletions(-)
 delete mode 100644 docs/javascripts/katex.js

diff --git a/docs/javascripts/katex.js b/docs/javascripts/katex.js
deleted file mode 100644
index 841e35ad..00000000
--- a/docs/javascripts/katex.js
+++ /dev/null
@@ -1,10 +0,0 @@
-document$.subscribe(({ body }) => { 
-  renderMathInElement(body, {
-    delimiters: [
-      { left: "$$",  right: "$$",  display: true },
-      { left: "$",   right: "$",   display: false },
-      { left: "\\(", right: "\\)", display: false },
-      { left: "\\[", right: "\\]", display: true }
-    ],
-  })
-})
\ No newline at end of file

From d703563447bf085901be8e8d01ba7a81da6bbbf6 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sun, 22 Mar 2026 17:22:12 +0100
Subject: [PATCH 60/67] fix numbering

---
 docs/Tutorials/first_run.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/docs/Tutorials/first_run.md b/docs/Tutorials/first_run.md
index e8d9ba5e..8d7b074a 100644
--- a/docs/Tutorials/first_run.md
+++ b/docs/Tutorials/first_run.md
@@ -33,7 +33,7 @@ Expected signs of success:
 - Multiple text files are produced (for example, interior profile and time-series outputs).
 - No PETSc crash/solver error is printed to terminal.
 
-## 3. Make a quick plot
+## 2. Make a quick plot
 
 ```bash
 python py/plot_spider_lite.py -h
@@ -42,7 +42,7 @@ python py/plot_spider_lite.py -d output
 
 The plotting script generates a basic figure of interior profiles from your run output inside the directory `plots/`. 
 
-## 4. Next steps
+## 3. Next steps
 
 - Try a different options file in `tests/opts/`.
 - Compare your run output against files in `tests/expected_output/`.

From 8867fee9bf39102fc2a884271a68f56d86cf9c69 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sun, 22 Mar 2026 17:23:14 +0100
Subject: [PATCH 61/67] remove bibliography line

---
 docs/Explanations/basic_thermodynamics.md | 2 --
 1 file changed, 2 deletions(-)

diff --git a/docs/Explanations/basic_thermodynamics.md b/docs/Explanations/basic_thermodynamics.md
index 4ed7ec03..eaf36fbf 100644
--- a/docs/Explanations/basic_thermodynamics.md
+++ b/docs/Explanations/basic_thermodynamics.md
@@ -291,7 +291,5 @@ The two major steps that we now need to perform are:
 1. Recast the velocities in terms of relative velocities, often relative to the centre of mass (barycentric velocity).
 2. Parameterise the resulting fluxes that originate from considering relative velocities.
 
-\bibliography
-
 [^cite-ABE95]: Yutaka Abe, *Basic equations for evolution of partially molten mantle and core*, The Earth's Central Part: Its Structure and Dynamics, 1995.
 [^cite-DM62]: S. R. De Groot; P. Mazur, *Non-Equilibrium Thermodynamics*, North-Holland Publishing Company, Amsterdam, 1962.

From db80cdd8c1db2008788d233a913a3d91a94f6f7c Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sun, 22 Mar 2026 17:28:07 +0100
Subject: [PATCH 62/67] fix citation issue

---
 docs/Explanations/parameterised_fluxes.md | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/docs/Explanations/parameterised_fluxes.md b/docs/Explanations/parameterised_fluxes.md
index a75e26d1..b7258773 100644
--- a/docs/Explanations/parameterised_fluxes.md
+++ b/docs/Explanations/parameterised_fluxes.md
@@ -66,7 +66,7 @@ $$v_{\rm invis} = \sqrt{\frac{\alpha g l^2}{16} \left( \frac{dT}{dz} - \left( \f
 
 ## Kamata and Wagner profile
 
-According to [^cite-KW18] and [^cite-W19], the classical mixing length profile is not able to reproduce realistic results with deviations up to 60% from 3D simulations. The profile can be characterized by two parameters: depth $a$ and size $b$, for mantle thickness $D$.
+According to [^cite-K18] and [^cite-W19], the classical mixing length profile is not able to reproduce realistic results with deviations up to 60% from 3D simulations. The profile can be characterized by two parameters: depth $a$ and size $b$, for mantle thickness $D$.
 
 ### Kamata's results
 
@@ -84,6 +84,5 @@ $$\beta = b_0 - b_1 \gamma - b_2 \log (\text{Ra})$$
 
 for stagnant lid regime, or more complex expressions for mobile and sluggish lids. Values are given in their Table 4.
 
-[^cite-KW18]: Missing bibliography entry for KW18.
 [^cite-W19]: Wang, Zaicong, *Earth’s volatile-element jigsaw*, Nat. Geosci., 2019.
 [^cite-K18]: Shunichi Kamata, *One-dimensional convective thermal evolution calculation using a modified mixing length theory: Application to Saturnian icy satellites*, J. Geophys. Res., 2018.

From 0f7de597a27a766732b0ca167e6dc04137853602 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sun, 22 Mar 2026 17:31:00 +0100
Subject: [PATCH 63/67] fix citation 2

---
 docs/Explanations/hybrid_eos.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/docs/Explanations/hybrid_eos.md b/docs/Explanations/hybrid_eos.md
index 39ff4d70..79e234b4 100644
--- a/docs/Explanations/hybrid_eos.md
+++ b/docs/Explanations/hybrid_eos.md
@@ -42,7 +42,7 @@ Repeat above steps for the solidus to obtain a solidus curve as entropy perturba
 
 ### Entropy of fusion
 
-The entropy difference between liquidus and solidus is constrained by entropy of melting. For MgSiO3, entropy of melting is constant to within ~3% across Earth's mantle pressure range [^cite-S09].
+The entropy difference between liquidus and solidus is constrained by entropy of melting. For MgSiO3, entropy of melting is constant to within ~3% across Earth's mantle pressure range [^cite-SKS09].
 
 Approaches:
 1. Modeler prescribes $\Delta S_{\rm fus}$ directly at $P_0$
@@ -83,4 +83,4 @@ $$T(P) = T_{\rm ad}(P) \exp{ \left( \frac{\Delta S(P)}{c_P(P)} \right) }$$
 
 where $T_{\rm ad}$ is reference adiabat temperature and $\Delta S$ is entropy perturbation from adiabat.
 
-[^cite-S09]: Missing bibliography entry for S09.
+[^cite-SKS09]: Lars Stixrude; Nico de Koker; Ni Sun; Mainak Mookherjee; Bijaya B. Karki, *Thermodynamics of silicate liquids in the deep Earth*, Earth Planet. Sci. Lett., 2009.

From b1e9622416bebeec1cefd1b6657ba29ced1cad03 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sun, 22 Mar 2026 17:31:47 +0100
Subject: [PATCH 64/67] fix citation 3

---
 docs/Explanations/internal_heating.md | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/docs/Explanations/internal_heating.md b/docs/Explanations/internal_heating.md
index 4611e848..87fbd796 100644
--- a/docs/Explanations/internal_heating.md
+++ b/docs/Explanations/internal_heating.md
@@ -14,7 +14,7 @@ Here you can find a detailed overview of the SPIDER formulation.
 
 ## Radioactive heating
 
-The concentration $X_i$ of a given isotope $i$ is [@TS14]:
+The concentration $X_i$ of a given isotope $i$ is [^cite-TS14]:
 
 $$X_i(t_\mathrm{age})= X_{i0} \exp{\left( \frac{t_\mathrm{age} \ln2}{T_{i1/2}} \right)}$$
 
@@ -47,4 +47,7 @@ Total heating rate is the sum:
 
 $$H(t) = \sum_i H_i(t)$$
 
-Note that [@RUE17] computes bulk element power ensuring internal consistency.
+Note that [^cite-RUE17] computes bulk element power ensuring internal consistency.
+
+[^cite-TS14]: Turcotte, D.; Schubert, G., *Geodynamics*, Cambridge University Press, 2014.
+[^cite-RUE17]: Thomas Ruedas, *Radioactive heat production of six geologically important nuclides*, Geochem. Geophy. Geosys., 2017.

From 76b75598e47b7fec4ce3d5a93b15dbc2f2f20757 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sun, 22 Mar 2026 17:44:13 +0100
Subject: [PATCH 65/67] fix note

---
 docs/How-to/quadruple_installation.md | 5 +----
 1 file changed, 1 insertion(+), 4 deletions(-)

diff --git a/docs/How-to/quadruple_installation.md b/docs/How-to/quadruple_installation.md
index e0db1105..6e342bf6 100644
--- a/docs/How-to/quadruple_installation.md
+++ b/docs/How-to/quadruple_installation.md
@@ -1,9 +1,6 @@
 # Installation with quadruple precision
 
-Quadruple precision is useful for numerically demanding cases, but it is not the default installation path.
-
-!!! warning
-    The `./tools/get_spider.sh` and `./tools/get_petsc.sh` workflow described above installs the standard double-precision version of SPIDER. To build SPIDER with quadruple precision, you currently need to install SUNDIALS and PETSc manually with quadruple-precision support first, and then build SPIDER against that installation.
+Quadruple precision is useful for numerically demanding cases, but it is not the default installation path. To build SPIDER with quadruple precision, you need to install SUNDIALS and PETSc manually with quadruple-precision support first, and then build SPIDER against that installation.
 
 ## What is different from the standard install?
 

From bf2bdf52cca1a599985f214442a2c7c18796e927 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sun, 22 Mar 2026 17:51:58 +0100
Subject: [PATCH 66/67] add safety guard before removing old petsc directory

---
 tools/get_petsc.sh | 57 ++++++++++++++++++++++++++++++++++++++--------
 1 file changed, 48 insertions(+), 9 deletions(-)

diff --git a/tools/get_petsc.sh b/tools/get_petsc.sh
index cd073275..2a5341a0 100755
--- a/tools/get_petsc.sh
+++ b/tools/get_petsc.sh
@@ -6,7 +6,7 @@
 # Downloads PETSc 3.19.0 from OSF and builds it with sundials2 support.
 # SPIDER is a pure C code, so C++ and Fortran compilers are disabled.
 #
-# This script lives inside the SPIDER repository:
+# This script is intended to live inside the SPIDER repository:
 #
 #   SPIDER/
 #   ├── tools/
@@ -96,6 +96,31 @@ default_petsc_path_for_repo() {
     fi
 }
 
+# -----------------------------------------------------------------------------
+# Safety guard for destructive operations
+# -----------------------------------------------------------------------------
+safe_to_remove_dir() {
+    local target="$1"
+    local resolved
+
+    [[ -n "$target" ]] || return 1
+    resolved="$(portable_realpath "$target")"
+
+    case "$resolved" in
+        /|/home|/root|"${HOME}"|.)
+            return 1
+            ;;
+    esac
+
+    # Refuse very short paths
+    [[ "${#resolved}" -ge 10 ]] || return 1
+
+    # This installer should only ever remove a PETSc directory
+    [[ "$(basename "$resolved")" == "petsc" ]] || return 1
+
+    return 0
+}
+
 # -----------------------------------------------------------------------------
 # Error handling: report which step failed on any non-zero exit
 # -----------------------------------------------------------------------------
@@ -124,6 +149,11 @@ on_error() {
             console "   - Install the missing prerequisite and re-run the script"
             console "   - On minimal HPC/login nodes, load any needed modules first"
             ;;
+        *"Preparing PETSc directory"*)
+            console "   - The target directory may have been rejected by the safety guard"
+            console "   - Check that the install path is correct and ends in 'petsc'"
+            console "   - Refused paths include '/', '$HOME', '.', and very short paths"
+            ;;
         *"Download"*)
             console "   - Check your internet connection"
             console "   - Verify the OSF URL is accessible: $url"
@@ -225,13 +255,22 @@ announce "Logging PETSc build to: $logfile"
 announce "PETSC_DIR  = $PETSC_DIR"
 announce "PETSC_ARCH = $PETSC_ARCH"
 
-# Clean previous installation
+# -----------------------------------------------------------------------------
+# 5. Prepare PETSc directory
+# -----------------------------------------------------------------------------
 current_step="Preparing PETSc directory"
-rm -rf "$workpath"
+
+if [[ -e "$workpath" ]]; then
+    if ! safe_to_remove_dir "$workpath"; then
+        echo "ERROR: Refusing to remove unsafe path: $workpath" >&2
+        exit 1
+    fi
+    rm -rf "$workpath"
+fi
 mkdir -p "$workpath"
 
 # -----------------------------------------------------------------------------
-# 5. Download PETSc 3.19.0 from OSF
+# 6. Download PETSc 3.19.0 from OSF
 # -----------------------------------------------------------------------------
 current_step="Downloading PETSc archive from OSF"
 
@@ -247,7 +286,7 @@ unzip -qq "$zipfile" -d "$workpath"
 rm -f "$zipfile"
 
 # -----------------------------------------------------------------------------
-# 6. Determine platform-specific configure flags
+# 7. Determine platform-specific configure flags
 # -----------------------------------------------------------------------------
 current_step="Determining platform-specific flags"
 
@@ -321,7 +360,7 @@ if [[ -z "$mpi_flag" ]] && ! command -v mpirun >/dev/null 2>&1; then
 fi
 
 # -----------------------------------------------------------------------------
-# 7. Configure PETSc
+# 8. Configure PETSc
 # -----------------------------------------------------------------------------
 current_step="Configuring PETSc (./configure)"
 
@@ -359,7 +398,7 @@ fi
 ./configure "${configure_args[@]}"
 
 # -----------------------------------------------------------------------------
-# 8. Build PETSc
+# 9. Build PETSc
 # -----------------------------------------------------------------------------
 current_step="Building PETSc (make all)"
 
@@ -369,7 +408,7 @@ announce "Building PETSc with $ncpu CPUs..."
 make PETSC_DIR="$PETSC_DIR" PETSC_ARCH="$PETSC_ARCH" -j "$ncpu" all
 
 # -----------------------------------------------------------------------------
-# 9. Run PETSc self-tests
+# 10. Run PETSc self-tests
 # -----------------------------------------------------------------------------
 current_step="Testing PETSc (make check)"
 
@@ -378,7 +417,7 @@ announce "Testing PETSc..."
 make PETSC_DIR="$PETSC_DIR" PETSC_ARCH="$PETSC_ARCH" check
 
 # -----------------------------------------------------------------------------
-# 10. Done
+# 11. Done
 # -----------------------------------------------------------------------------
 cd "$olddir"
 

From 60b0b164a47a1233ceacdb6edd625cec4b2387b6 Mon Sep 17 00:00:00 2001
From: Karen Stuitje <e.k.e.stuitje@student.rug.nl>
Date: Sun, 22 Mar 2026 17:53:56 +0100
Subject: [PATCH 67/67] remove 'too short path' safety guardrail for removing
 petsc

---
 tools/get_petsc.sh | 3 ---
 1 file changed, 3 deletions(-)

diff --git a/tools/get_petsc.sh b/tools/get_petsc.sh
index 2a5341a0..fd9adffd 100755
--- a/tools/get_petsc.sh
+++ b/tools/get_petsc.sh
@@ -112,9 +112,6 @@ safe_to_remove_dir() {
             ;;
     esac
 
-    # Refuse very short paths
-    [[ "${#resolved}" -ge 10 ]] || return 1
-
     # This installer should only ever remove a PETSc directory
     [[ "$(basename "$resolved")" == "petsc" ]] || return 1