Make `NAGLToolkitWrapper` public

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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Make `NAGLToolkitWrapper` public #1733

Closed mattwthompson closed 9 months ago

mattwthompson commented 9 months ago

[x] Make _nagl_wrapper.py public
[x] Make NAGLToolkitWrapper public
[x] Rename used partial charge method
[x] Update documentation instructions
[ ] Tag issue being addressed
[x] Add tests
[ ] Update docstrings/documentation, if applicable
[x] Lint codebase
[x] Update changelog

codecov[bot] commented 9 months ago

Codecov Report

Merging #1733 (5643241) into main (ee03804) will increase coverage by 0.01%. The diff coverage is 100.00%.

Additional details and impacted files

j-wags commented 9 months ago

As an update - This should use full model file names as partial charge methods - For example model_name = "openff-gnn-am1bcc-0.1.0-rc.1.pt"

mattwthompson commented 9 months ago

Can't find any other references to the private class - this work should maybe end up in an example sometime, though?


$ grep -r "_NAGL" . | wc -l                              15:24:48  ☁  public-nagl ☀
       0