- Remove if 0: debug/tracing blocks from CHRIS.py, ChemID.py, and qrf/qrf_train.py (236 lines of unreachable code)
- Remove commented-out v1 blueprint registrations (color_module, exposure_module) from CHRIS.py
- Untrack static/.DS_Store (already in .gitignore)
Co-Authored-By: Claude Code <noreply@anthropic.com>
12 days ago
adding cirpy checks: up to once per day when an identifier submitted by a user would try to use cirpy, or anytime using common name "irganox 3114" as identifier to trigger on-demand requests to cirpy
Robert Elder
aa0b554
streamlining ceramic detection logic, final
Robert Elder
8ed2e18
streamlining ceramic detection logic, again
Robert Elder
e97c3c4
streamlining ceramic detection logic
Robert Elder
141ab09
disabling DSSTOX scraping since it is slow and likely to fail
Robert Elder
4870db0
fixed SMILES search issue in smiles2name (e.g. now CO = methanol instead of carbon monoxide)
Robert Elder
cdf4931
fixed total quantity module ID failure message
Robert Elder
b5ed7d2
commenting out network debugging code
Robert Elder
4ba85cc
fix for cactus/cirpy inaccessible, added inchi as identifier type, consolidated error files
Robert Elder
39ffbde
updating chemError pages to include links to websites to manually resolve SMILES
Robert Elder
2e2d51b
kludge for several specific ceramics
Robert Elder
03d4809
ChemID update: check for valid smiles before doing other work. quantity module updates: added effect of swelling on solvent volume; added check for non-physical amount of swelling; updated error templates to be more informative
Robert Elder
e5d9ff4
quantity module + qrf updates
Robert Elder
608b51d
added total quantity estimator module
Robert Elder
3c8422a
fixing melting point calculation
Robert Elder
49ef6e8
fixing melting point calculation
Robert Elder
fad17f9
fixing issues with OPERA
Robert Elder
32a2533
implemented OPERA melting point prediction
Robert Elder
c87f597
updates to metals/ceramics logic
Robert Elder
6c173ae
updates to metals/ceramics logic
Robert Elder
9ca443d
many updates to v3 modules
Robert Elder
809cc1e
added hard-coded materials (manganese phthalocyanine, some pigments) to shared databases; added hard-coded coordinates for MnPC image
robert.elder
2d31b5f
fixed issue with ceramics logic
robert.elder
2fd5c00
made ceramics logic consistent, changed ceramic MP cutoff to 700 C (to catch salts like NaCl)
robert.elder
c97ab3b
corrections for 4 CAs w/ lookup problems
robert.elder
ea608ca
added get_properties option to ResolveChemical and exposure.py to only get some properties like MP, and added show_properties flag to exposure.py to show/hide properties
robert.elder
7d9d06c
added metals/ceramics logic
robert.elder
fd46f3b
trying to make selenium work on pythonanywhere
robert.elder
defe2b5
trying to make selenium work on pythonanywhere
robert.elder
461efec
updated error handling
robert.elder
87f0a60
better error checking on selenium codeblocks
robert.elder
e0ddfeb
better error checking and xlsx->tsv
robert.elder
67094dd
added MP lookup and various bug fixes
robert.elder
4cf8bbb
bug fixes for chemicals package, density lookup
robert.elder
3a67458
bug fixes to density lookup
Elder
4e5a7f9
bug fixes to density lookup
Elder
83ab47b
density sigfigs
Elder
e812bbe
added density lookup
Elder
b1f8a46
added name2cas+cas2smiles lookup in case name2smiles fails
