Fix inline coordinate parsing, log method bugs, and add --version flag#34
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AxiEj wants to merge 1 commit intoClickFF:enhancefrom
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Fix inline coordinate parsing, log method bugs, and add --version flag#34AxiEj wants to merge 1 commit intoClickFF:enhancefrom
AxiEj wants to merge 1 commit intoClickFF:enhancefrom
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- Add charge/multiplicity regex to is_coord_like() so the three-section parser no longer truncates inline coordinate blocks - Add --version flag; lazy-import engine to avoid heavy imports on --help - Fix log_info() call sites that passed bare strings instead of lists - Compress log_error/log_info docstrings; align IMPLEMENTATION_MAP formatting - Bump version to 0.1.1+enhance3.13 Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
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Fix inline coordinates parsing (
input_reader.py)is_coord_like()did not recognise charge/multiplicity lines (e.g.0 1,-1 2), causingthe molecule block to be cut short when charge/spin were specified inline. Fixed by adding a regex check for
two-integer lines.
Fix
log_info()call sites (input_reader.py)log_info(), causing iteration over characters. Fixed bywrapping the strings in lists.
Add
--versionflag and bump version to0.1.1+enhance3.13--versionargument viaargparseinmaple/main.py--versionworks without loading heavy dependenciespyproject.tomlto0.1.1+enhance3.13Cleanup
log_error/log_infodocstringsIMPLEMENTATION_MAPformatting incommand_control.py