Add optional check for imaginary modes in PhononCalc/QHACalc and return the frequencies#156
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Andrew-S-Rosen wants to merge 18 commits intomaterialyzeai:mainfrom
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Add optional check for imaginary modes in PhononCalc/QHACalc and return the frequencies#156Andrew-S-Rosen wants to merge 18 commits intomaterialyzeai:mainfrom
PhononCalc/QHACalc and return the frequencies#156Andrew-S-Rosen wants to merge 18 commits intomaterialyzeai:mainfrom
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Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
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@rul048: I am getting test failures in CI that look unrelated. I'm not quite sure what is going wrong with loading the TensorNet model. But these tests seem to pass locally for me. Please let me know if you suggest any changes. This PR is ready for review. |
PhononCalcPhononCalc
PhononCalcPhononCalc and QHACalc
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
PhononCalc and QHACalcPhononCalc and QHACalc
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
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PhononCalc and QHACalcPhononCalc/QHACalc and return the frequencies
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
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Author
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Moved into #159 to prevent merge conflicts. |
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Summary
This is an updated attempt to check for imaginary modes. Supersedes #131.
The PR adds a new keyword argument
imaginary_freq_toltoPhononCalcandQHACalc. If there are any imaginary frequencies with a magnitude greater thanimaginary_freq_tol, an error will be raised. ForPhononCalcandQHACalc,imaginary_freq_tol=Noneby default. The frequencies are also now returned when runningPhononCalcand thereby closes #138.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: