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Multi-job ORCA logs can be parsed resiliently (ORCA 6 / PyPI cclib) and opened selectively instead of dumping frequencies and trajectories together. Co-authored-by: Cursor <cursoragent@cursor.com>
Standardize both packages around a common parse/inventory layer so opt/freq/IRC/scan selectors behave the same across log formats. Co-authored-by: Cursor <cursoragent@cursor.com>
Listing hundreds of native vib modes is hard to use; prompt for mode, scale, and frame count (or mode:/scale:/npoints:) and open geometry frames. Co-authored-by: Cursor <cursoragent@cursor.com>
Match the CI `ruff check vmol/ examples/` command so the PR lint job passes. Co-authored-by: Cursor <cursoragent@cursor.com>
Known parse gaps are skipped quietly so opening multi-job ORCA logs does not spam RuntimeWarnings on every incomplete section. Co-authored-by: Cursor <cursoragent@cursor.com>
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Would probably need to verify it works on IRCs too, but on freqs and opts it works. |
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Summary
vmol2plugins for ORCA and Gaussian so multi-job logs can selectively open frequencies, optimization trajectories, single points (ORCA), scans, or IRC.view:/vib:selectors (TTY prompt when several datasets are present).mode:/scale:/npoints:(or interactive prompts).Test plan
cd python && PYTHONPATH=. python3 -m unittest discover -s tests -vruff check vmol/plugins vmol/vmol2.py tests/vmol2 mol/Cat1_TSOA_CfA_Cf0.log view:optandview:freq mode:1 scale:0.3 npoints:11.outwithview:freq mode:1,view:opt, andview:spwhen available