Proteus doctor command suggests downgrade

[nichollsh]

Problem description

The proteus doctor command is meant to help a user diagnose their proteus installation, check which modules need updating, and confirm environment variables are set.

However, it seems to suggest an "update is available" by prompting a version downgrade. Also, it does not check for the FC_DIR, ZALMOXIS_ROOT, or LA_DIR environment variables.

Expected behavior

• Respect ascending order of version numbering by only suggesting upgrades to later versions. I think this is because the code files express more recent version numbers than the GitHub releases.
• Check missing environment variables
• Would also be good if it printed Python, Julia (etc.) versions, since we have specific requirements on these
• Could also check the SOCRATES, SPIDER, and FastChem versions.

Evidence

$ proteus doctor
Packages
aragog: No package metadata was found for aragog
fwl-calliope: ok
fwl-janus: ok
fwl-proteus: Update available 25.11.19 -> 25.10.15
fwl-mors: ok
fwl-zephyrus: Update available 25.10.28 -> 25.3.11
fwl-zalmoxis: ok
AGNI: Update available 1.8.6 -> 1.8.1

Environment variables
FWL_DATA: ok
RAD_DIR: ok

My computer

Fedora 43, Python 3.12, Julia 1.11

Relevant people

@timlichtenberg @stuitje @egpbos

[egpbos]

The bug is in this line:

PROTEUS/src/proteus/doctor.py

Line 38 in a6eda87

if current_version != latest_version:

The fix that the AI generated seems actually good on quick glance. If we'd want to split scope into 1. the bug only and 2. added features (check for more versions and also env vars), then we could fix point 1 quickly by just adding packaging.version to compare version numbers.

[timlichtenberg]

Cool! Do you want to add that, I think we will not accept any PRs or suggestions from anonymous bots.