modify xml_writer to work for dihedral improper in GAFF force field

mosdef-hub / foyer

A package for atom-typing as well as applying and disseminating forcefields

https://foyer.mosdef.org

MIT License

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modify xml_writer to work for dihedral improper in GAFF force field #476

Closed XiaoboLinlin closed 2 years ago

XiaoboLinlin commented 2 years ago

PR Summary:

PR Checklist

[ ] Includes appropriate unit test(s)
[ ] Appropriate docstring(s) are added/updated
[ ] Code is (approximately) PEP8 compliant
[ ] Issue(s) raised/addressed? previous xml_writer.py does not work for dihedral improper in GAFF force field, and the updated version will work in that.

lgtm-com[bot] commented 2 years ago

This pull request introduces 1 alert when merging 85b0d8a1654423032b962dea9ea17391c15d7251 into 5fed7d3d4f6f6b46412f9e6d9e2dd0d442e8e398 - view on LGTM.com

new alerts:

1 for Except block handles 'BaseException'