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Adapt to the latest version of PWmat output file #3823

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merged 6 commits into from May 13, 2024

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lhycms
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@lhycms lhycms commented May 12, 2024

Summary

Major changes:

  • Adapt to the latest version of PWmat output files, while also being compatible with older versions of output files。

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

@janosh janosh added enhancement A new feature or improvement to an existing one needs testing PRs that are not ready to merge due to lacking tests io Input/output functionality labels May 12, 2024
pymatgen/io/pwmat/inputs.py Outdated Show resolved Hide resolved
@janosh janosh removed the needs testing PRs that are not ready to merge due to lacking tests label May 13, 2024
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thanks @lhycms! 👍

@janosh janosh enabled auto-merge (squash) May 13, 2024 13:06
@janosh janosh disabled auto-merge May 13, 2024 13:27
@janosh janosh merged commit 51180fc into materialsproject:master May 13, 2024
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2 participants