Add a warning if using NPT - #90
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Since ASE strongly recommends against using the `NPT` class, this PR raises a `UserWarning` if it is called. The hope is that this will inform the user to instead consider one of the other ASE-recommended NPT dynamics classes. Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
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Since ASE strongly recommends against using the
NPTclass, this PR raises aUserWarningif it is called. The hope is that this will inform the user to instead consider one of the other ASE-recommended NPT dynamics classes.Checklist
ruff.mypy.duecredit@due.dcitedecorators to reference relevant papers by DOI (example)Tip: Install
pre-commithooks to auto-check types and linting before every commit: