Add option to skip valence check when assigning vsites

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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Add option to skip valence check when assigning vsites #1887

Closed j-wags closed 3 weeks ago

j-wags commented 3 weeks ago

Some FF researchers reached out to say they'd like to experiment with assigning vsites in different contexts than we intended to support. This PR adds the ability to set the OPENFF_UNSAFE_VSITES env variable to "1" to circumvent this check.

[x] Add tests
[x] Update docstrings/documentation, if applicable
[x] Lint codebase
[x] Update changelog

codecov[bot] commented 3 weeks ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 93.70%. Comparing base (fdf3832) to head (1954888).

Additional details and impacted files