Improve imaginary frequency handling in QHACalc and PhononCalc#168
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Andrew-S-Rosen wants to merge 19 commits intomaterialyzeai:mainfrom
Closed
Improve imaginary frequency handling in QHACalc and PhononCalc#168Andrew-S-Rosen wants to merge 19 commits intomaterialyzeai:mainfrom
QHACalc and PhononCalc#168Andrew-S-Rosen wants to merge 19 commits intomaterialyzeai:mainfrom
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QHACalc and PhononCalc
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Summary
This PR is a continuation of #159. I do a few related things in this PR:
imaginary_freq_tolis interpreted. Since we haven't minted a new release yet, I was thinking more about the most user friendly interpretation of this keyword argument and decided that it should be a negative float rather than positive float. In this case, any frequency less thanimaginary_freq_tolis flagged. The default isimaginary_freq_tol=0.0.on_imaginary_modes: Literal["error", "warn", "ignore"] = "ignore"that gives the user flexibility on what happens when there are imaginary modes.n_freqs = len(frequencies)instead ofn_freqs = frequencies.sizeChecklist
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: