Don't raise a ParmEd version exception if parmed.version reports (0,0,0) due to dirty install

choderalab / openmoltools

An open set of tools for automating tasks relating to small molecules

MIT License

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Don't raise a ParmEd version exception if parmed.version reports (0,0,0) due to dirty install #274

Closed jchodera closed 4 years ago

jchodera commented 6 years ago

[x] Fixes #273 : Don't raise a ParmEd version exception if parmed.version reports (0,0,0) due to dirty install
[x] Fixes some issues on osx when leap is invoked and complains about problematic fields
[x] Adds another fallback to AM1BCC charging, where AM1 charges are used if AM1BCC fails
[x] Fixes a super crazy SMILES string that contained C=C=[N-] intended to test stereochemistry failures

jaimergp commented 4 years ago

Thanks for the hotfix! I am discussing this with the Amber team and will address it in a new build soon.

jchodera commented 4 years ago

Still working on this. It looks like parmed now returns a 4-tuple instead of a 3-tuple. I'll refactor this to break out the version checking into a separate method, though really, we need to deprecate this whole library.

jchodera commented 4 years ago

Wow! Tests pass!