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Feat: add Export HR action to generate and save updated HR files and bug fixes safeguards for mismatched or missing lambda inputs to avoid failures. #10

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Merged
QG-phy merged 20 commits into from
Jan 2, 2026
Merged

Feat: add Export HR action to generate and save updated HR files and bug fixes safeguards for mismatched or missing lambda inputs to avoid failures. #10

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60787db
docs: update repository URL to DeePTB-Lab organization
QG-phy Jan 1, 2026
1f104eb
feat(ci): add master branch to test workflow triggers
QG-phy Jan 1, 2026
d29ea8f
feat: add export HR functionality to parameter editor
QG-phy Jan 2, 2026
5c9e4d5
feat: add working directory selection to header
QG-phy Jan 2, 2026
cdeafaa
feat(ui): improve theme toggle and path display
QG-phy Jan 2, 2026
8c5b066
refactor(ui): optimize parameter editor layout and labels
QG-phy Jan 2, 2026
f97c4e5
feat(desktop): Set window size to 1000x600 pixels
QG-phy Jan 2, 2026
d83dd23
refactor: remove dynamic lambda add/remove functionality
QG-phy Jan 2, 2026
15021a8
refactor: reduce parameter editor section spacing
QG-phy Jan 2, 2026
473cb88
feat: add company logo to application header
QG-phy Jan 2, 2026
fc29da6
feat: implement dynamic version display
QG-phy Jan 2, 2026
c415169
feat: update header logo size and remove desktop label
QG-phy Jan 2, 2026
51c3760
feat: add output_dir parameter to save_hr_file
QG-phy Jan 2, 2026
789dde3
feat: rename Fermi energy label to Center energy
QG-phy Jan 2, 2026
db1a68b
feat: enhance lambda parsing in addsoc and improve plot tools
QG-phy Jan 2, 2026
8aa16b5
feat: update input config format and improve integration tests
QG-phy Jan 2, 2026
7d4a360
feat: add conditional test skip for frontend serving check
QG-phy Jan 2, 2026
a4045c1
feat: migrate from uv dev-dependencies to dependency-groups
QG-phy Jan 2, 2026
7b1f6b3
test: fix integration tests to use correct Python and PYTHONPATH
QG-phy Jan 2, 2026
54fb418
fix: correct GitHub workflow typo and adjust sidebar width
QG-phy Jan 2, 2026
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4 changes: 2 additions & 2 deletions .github/workflows/test.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -2,9 +2,9 @@ name: Unit Tests

on:
push:
branches: [ main, develop ]
branches: [master, main, develop ]
pull_request:
branches: [ main, develop ]
branches: [master, main, develop ]
workflow_dispatch:

jobs:
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2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -29,7 +29,7 @@

### Install via uv (Recommended)
```bash
git clone https://github.com/qqgu/TBSOC.git
git clone https://github.com/DeePTB-Lab/TBSOC.git
cd TBSOC
uv sync
```
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18 changes: 7 additions & 11 deletions example/TaAs/input.json
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Original file line number Diff line number Diff line change
@@ -1,14 +1,10 @@
{
"lambdas":[0.4, 0.1],
"posfile":"./POSCAR",
"winfile":"./wannier90.win",
"hrfile":"./wannier90_hr.dat",
"kpfile":"./KPOINTS",
"eigfile":"./EIGENVAL",
"outdir":"./",
"EMIN":-3,
"EMAX":3,
"lambdas": {
"Ta:d": 0.4,
"As:p": 0.1
},
"Efermi":6.4553,
"fit_emin": -3.0,
"fit_emax": 3.0
"weight_sigma": 2.0,
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⚠️ Potential issue | 🔴 Critical

🧩 Analysis chain

🏁 Script executed:

rg -nP -C5 'weight_sigma' --type=py

Repository: DeePTB-Lab/TBSOC

Length of output: 1395

🏁 Script executed:

rg -nP -B5 -A10 'sigma\s*=' tbsoc/entrypoints/fitsoc.py | head -40

Repository: DeePTB-Lab/TBSOC

Length of output: 674

🏁 Script executed:

# Check for any docstrings or comments about weight_sigma or sigma parameter
rg -nP 'weight|sigma' tbsoc/server/schemas.py -A2 -B2

Repository: DeePTB-Lab/TBSOC

Length of output: 194

🏁 Script executed:

# Search for usage of sigma variable in fitsoc.py to understand its purpose
rg -nP '\bsigma\b' tbsoc/entrypoints/fitsoc.py

Repository: DeePTB-Lab/TBSOC

Length of output: 385

Fix inconsistent default for weight_sigma: schema specifies 2.0 but runtime code uses 0.5.

The parameter has default handling and partial documentation, but with critical inconsistencies:

  1. Default mismatch: Schema defines weight_sigma: float = 2.0 but fitsoc.py uses jdata.get('weight_sigma', 0.5). Update either the schema or runtime code to use the same default.
  2. Documentation gaps: Add docstring to the schema field explaining: (a) purpose—standard deviation for Gaussian weighting in band analysis, (b) units—eV, (c) suggested valid range (e.g., 0.1–5.0 eV).
🤖 Prompt for AI Agents 
In example/TaAs/input.json around line 7 update runtime/schema to use a
consistent default for weight_sigma: change the runtime usage (in fitsoc.py
where it reads jdata.get('weight_sigma', 0.5)) to use 2.0 to match the schema
(or alternatively change the schema default to 0.5 if you prefer that baseline)
so both places use the same value; additionally add a docstring/comment to the
schema field describing purpose ("standard deviation for Gaussian weighting in
band analysis"), units ("eV"), and a suggested valid range ("0.1–5.0 eV").

"EMIN": -15,
"EMAX": 10
}
14 changes: 14 additions & 0 deletions example/TaAs/input_old.json
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Original file line number Diff line number Diff line change
@@ -0,0 +1,14 @@
{
"lambdas":[0.4, 0.1],
"posfile":"./POSCAR",
"winfile":"./wannier90.win",
"hrfile":"./wannier90_hr.dat",
"kpfile":"./KPOINTS",
"eigfile":"./EIGENVAL",
"outdir":"./",
"EMIN":-3,
"EMAX":3,
"Efermi":6.4553,
"fit_emin": -3.0,
"fit_emax": 3.0
}
Binary file added frontend/public/logo.png
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158 changes: 138 additions & 20 deletions frontend/src/App.jsx
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Original file line number Diff line number Diff line change
Expand Up @@ -41,14 +41,24 @@ function App() {
// Theme State
const [currentTheme, setCurrentTheme] = useState(localStorage.getItem('theme') || 'Light');
const [themeConfig, setThemeConfig] = useState(null);

// Working Directory State (Lifted from ParameterEditor)
const [currentPath, setCurrentPath] = useState('');
const [appVersion, setAppVersion] = useState('');

// Load Theme
// Initial Data Load
React.useEffect(() => {
// Load Version
fetch('/api/version')
.then(res => res.json())
.then(data => setAppVersion(`v${data.version}`))
.catch(console.error);

// Load Theme
fetch(`/themes/${currentTheme.toLowerCase()}.json`)
.then(res => res.json())
.then(config => {
setThemeConfig(config);
// Apply CSS variables
if (config.css) {
Object.entries(config.css).forEach(([key, value]) => {
document.documentElement.style.setProperty(key, value);
Expand All @@ -57,8 +67,26 @@ function App() {
localStorage.setItem('theme', currentTheme);
})
.catch(err => console.error("Failed to load theme:", err));

// Load Current Directory
fetch('/api/current-directory')
.then(res => res.json())
.then(data => setCurrentPath(data.path))
.catch(console.error);
}, [currentTheme]);

const handleOpenFolder = async () => {
try {
const res = await fetch('/api/choose-directory', { method: 'POST' });
const data = await res.json();
if (data.path) {
setCurrentPath(data.path);
}
} catch (err) {
console.error("Failed to open folder:", err);
}
};

const handleDataLoaded = () => {
console.log("Data loaded, updating version");
setDataVersion(v => v + 1);
Expand Down Expand Up @@ -136,41 +164,131 @@ function App() {
return (
<ErrorBoundary>
<div className="container" style={{maxWidth: '100%', padding: '20px', height: '100vh', boxSizing: 'border-box', display: 'flex', flexDirection: 'column'}}>
<header style={{textAlign: 'center', marginBottom: '1em', flexShrink: 0}}>
<h1 style={{margin: '0.2em 0', fontSize: '2em'}}>TBSOC Desktop</h1>
<div style={{display: 'flex', justifyContent: 'center', gap: '20px', alignItems: 'center'}}>
<p style={{color: '#888', margin: 0}}>Tight-Binding SOC Fitter</p>
<div style={{padding: '2px 8px', background: '#333', borderRadius: '4px', fontSize: '0.8rem'}}>
Status: <span style={{color: status.includes('Error') ? '#ff6b6b' : '#42d392'}}>{status}</span>
<header style={{
display: 'flex',
alignItems: 'center',
justifyContent: 'space-between',
padding: '0 20px',
height: '60px',
borderBottom: '1px solid var(--border-color)',
background: 'var(--bg-card)',
marginBottom: '20px',
flexShrink: 0
}}>
<div style={{display: 'flex', alignItems: 'center', gap: '12px', flexShrink: 0}}>
<img src="/logo.png" alt="Logo" style={{height: '48px', width: 'auto'}} />
{/* App Title */}
<div style={{fontWeight: '700', fontSize: '1.1rem', color: 'var(--text-main)', letterSpacing: '-0.02em'}}>
TBSOC
</div>
{/* Version Badge */}
<span style={{fontSize: '0.75rem', color: 'var(--text-secondary)', border: '1px solid var(--border-color)', padding: '1px 6px', borderRadius: '4px'}}>{appVersion || 'v...'}</span>
</div>

{/* Center: Working Directory */}
<div style={{flex: 1, display: 'flex', justifyContent: 'center', alignItems: 'center', minWidth: 0, padding: '0 20px'}}>
<div style={{
display: 'flex',
alignItems: 'center',
background: 'var(--bg-secondary)',
padding: '4px 4px 4px 12px',
borderRadius: '8px',
border: '1px solid var(--border-color)',
maxWidth: '100%'
}}>
<span style={{
fontSize: '0.85rem',
fontFamily: 'monospace',
color: 'var(--text-secondary)',
marginRight: '12px',
whiteSpace: 'nowrap',
overflow: 'hidden',
textOverflow: 'ellipsis',
maxWidth: '400px',
direction: 'rtl',
textAlign: 'left'
}} title={currentPath}>
{currentPath || "No directory selected"}
</span>
<button
onClick={handleOpenFolder}
style={{
whiteSpace: 'nowrap',
padding: '4px 12px',
fontSize: '0.8rem',
background: 'var(--button-bg)',
color: 'var(--button-text)',
border: '1px solid var(--border-color)',
borderRadius: '6px',
cursor: 'pointer',
fontWeight: 500
}}
>
Open Folder
</button>
</div>
</div>

<div style={{display: 'flex', alignItems: 'center', gap: '20px', flexShrink: 0}}>
{/* Status Indicator */}
<div style={{display: 'flex', alignItems: 'center', gap: '8px', fontSize: '0.85rem', background: 'var(--bg-secondary)', padding: '4px 10px', borderRadius: '20px'}}>
<span style={{
display: 'block',
width: '8px',
height: '8px',
borderRadius: '50%',
background: status.includes('Error') ? '#ff6b6b' : (status === 'Idle' || status === 'Fitting Completed' ? '#42d392' : '#fbbf24')
}}></span>
<span style={{color: 'var(--text-main)', fontWeight: 500}}>{status}</span>
</div>
<select
value={currentTheme}
onChange={(e) => setCurrentTheme(e.target.value)}

{/* Divider */}
<div style={{height: '24px', width: '1px', background: 'var(--border-color)'}}></div>

{/* Theme Toggle Button */}
<button
onClick={() => setCurrentTheme(currentTheme === 'Light' ? 'Dark' : 'Light')}
title={`Switch to ${currentTheme === 'Light' ? 'Dark' : 'Light'} Mode`}
style={{
marginLeft: '10px',
padding: '4px 8px',
borderRadius: '4px',
background: 'var(--bg-secondary)',
border: '1px solid var(--border-color)',
background: 'var(--input-bg)',
borderRadius: '20px',
cursor: 'pointer',
fontSize: '0.85rem',
color: 'var(--text-main)',
fontSize: '0.9rem'
display: 'flex',
alignItems: 'center',
gap: '6px',
padding: '4px 12px',
transition: 'all 0.2s ease',
fontWeight: 500
}}
>
<option value="Dark">Dark Mode</option>
<option value="Light">Light Mode</option>
</select>
{currentTheme === 'Light' ? (
<>
<span>Theme</span>
<svg xmlns="http://www.w3.org/2000/svg" width="16" height="16" viewBox="0 0 24 24" fill="#4b5563" stroke="none"><path d="M21 12.79A9 9 0 1 1 11.21 3 7 7 0 0 0 21 12.79z"></path></svg>
</>
) : (
<>
<span>Theme</span>
<svg xmlns="http://www.w3.org/2000/svg" width="16" height="16" viewBox="0 0 24 24" fill="none" stroke="#fbbf24" strokeWidth="2" strokeLinecap="round" strokeLinejoin="round"><circle cx="12" cy="12" r="5"></circle><line x1="12" y1="1" x2="12" y2="3"></line><line x1="12" y1="21" x2="12" y2="23"></line><line x1="4.22" y1="4.22" x2="5.64" y2="5.64"></line><line x1="18.36" y1="18.36" x2="19.78" y2="19.78"></line><line x1="1" y1="12" x2="3" y2="12"></line><line x1="21" y1="12" x2="23" y2="12"></line><line x1="4.22" y1="19.78" x2="5.64" y2="18.36"></line><line x1="18.36" y1="5.64" x2="19.78" y2="4.22"></line></svg>
</>
)}
</button>
</div>
</header>

<div style={{display: 'flex', gap: '20px', flex: 1, minHeight: 0}}>
<div style={{flex: '0 0 400px', minWidth: '350px'}}>
<div style={{flex: '0 0 300px', minWidth: '300px'}}>
<ParameterEditor
onRunFit={runFit}
onPreview={handlePreview}
onDataLoaded={handleDataLoaded}
externalLambdas={activeLambdas}
isFitting={status.startsWith("Fitting") || status === "Submitting..."}
onStopFit={handleStopFit}
currentPath={currentPath}
/>
</div>
<div style={{flex: 1, minWidth: 0, height: '100%'}}>
Expand Down
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