Support vdW 0.5 - Githubissues

openforcefield / openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

http://openforcefield.org

MIT License

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Support vdW 0.5 #1737

Closed mattwthompson closed 9 months ago

mattwthompson commented 9 months ago

Resolves #1731

[x] Tag issue being addressed
[x] Add tests
[ ] Update docstrings/documentation, if applicable
[x] Lint codebase
[ ] Update changelog

codecov[bot] commented 9 months ago

Codecov Report

Merging #1737 (d85b1c5) into main (672244b) will decrease coverage by 0.06%. The diff coverage is 100.00%.

:exclamation: Current head d85b1c5 differs from pull request most recent head 9ca152b. Consider uploading reports for the commit 9ca152b to get more accurate results

Additional details and impacted files

mattwthompson commented 9 months ago

There's not a simple way to map supported values onto multiple versions of a handler.

In [1]: from openff.toolkit.typing.engines.smirnoff.parameters import vdWHandler

In [2]: vdWHandler(version=0.4, periodic_method='Ewald3D')
Out[2]: <openff.toolkit.typing.engines.smirnoff.parameters.vdWHandler at 0x12c7b1b90>

This one is innocuous and I don't think we should be worried about it or bend over to raise an exception or warning