Add option to check if imaginary modes exist in phonon/QHA calculations to ensure valid thermochemistry #131
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…tions If a user wants to calculate thermochemistry, it must be done on a minimum energy structure otherwise it is not valid. Currently, there is no mechanism for the user to confirm the results are sensible. I have added a keyword argument `imag_mode_threshold: float | None = None` that will raise a `ValueError` if there are imaginary modes with magnitude greater than `imag_mode_threshold`. Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
Andrew-S-Rosen
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Andrew-S-Rosen
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Fix typo in parameter documentation for imag_mode_threshold. Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
Andrew-S-Rosen
changed the title
Andrew-S-Rosen
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Updated force assertion to use absolute tolerance. Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
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If a user wants to calculate thermochemistry, it must be done on a minimum energy structure otherwise it is not valid. Currently, there is no mechanism for the user to confirm the results are sensible. I have added a keyword argument
imag_mode_threshold: float | None = Nonethat will raise aRuntimErrorif there are imaginary modes below the user-provided threshold.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: