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Tighten default fmax in PhononCalc and QHACalc #129

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Tighten default fmax in PhononCalc and QHACalc #129

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@Andrew-S-Rosen Andrew-S-Rosen commented Dec 22, 2025 •
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Closes #127.

Checklist

  • Google format doc strings added. Check with ruff.
  • Type annotations included. Check with mypy.
  • Tests added for new features/fixes.
  • If applicable, new classes/functions/modules have duecredit @due.dcite decorators to reference relevant papers by DOI (example)

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

pip install -U pre-commit
pre-commit install

@Andrew-S-Rosen
Tighten fmax in PhononCalc and QHACalc
56f8f05 
Closes materialyzeai#127. Pending confirmation on `fmax` value.

Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
@Andrew-S-Rosen
Decrease fmax parameter from 0.1 to 0.01
2633ab9 
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
@Andrew-S-Rosen Andrew-S-Rosen changed the title Tighten fmax in PhononCalc and QHACalc Tighten default fmax in PhononCalc and QHACalc Dec 22, 2025
Andrew-S-Rosen and others added 3 commits December 22, 2025 21:09
@Andrew-S-Rosen
Update expected volumes in qha_calc test
c00a434 
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
@pre-commit-ci
pre-commit auto-fixes
610d5a6
@Andrew-S-Rosen
Modify expected volumes in test_qha.py
b464d90 
Updated expected volumes in the QHA test to match new scale factor results.

Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
@Andrew-S-Rosen Andrew-S-Rosen mentioned this pull request Dec 23, 2025
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Increase fmax parameter from 0.01 to 0.05
58a8039 
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
@Andrew-S-Rosen
Update _qha.py
f625bc7 
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
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Andrew-S-Rosen commented Dec 23, 2025 •
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FYI, the (unrelated) failed test here is flakey. I fixed it in #131.

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fmax setting in PhononCalc and QHACalc

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