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Add multiwfn QTAIM parsing capabilities #3926

Merged
merged 34 commits into from
Jul 30, 2024
Merged

Add multiwfn QTAIM parsing capabilities #3926

merged 34 commits into from
Jul 30, 2024

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espottesmith
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@espottesmith espottesmith commented Jul 16, 2024 •
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Summary

This PR adds parsing capabilities for Mulitwfn. Currently, the functionality is limited to parsing quantum theory of atoms in molecules (QTAIM) information.

Shout-out to @santi921. A lot of this code is his, and I've mostly cleaned it up, simplified it, and added tests.

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)

@espottesmith
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Hey @shyuep @janosh @mkhorton, can I get someone's eyes on this? Everything is working as expected, and I don't anticipate adding more major features at this point.

@espottesmith espottesmith mentioned this pull request Jul 18, 2024
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@espottesmith
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Yo, pinging this again @shyuep @janosh @mkhorton. Can anyone take a look and help me get this merged?

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Thanks for this PR @espottesmith, apologies it sat in the queue for so long!

@mkhorton mkhorton merged commit 720fdf8 into materialsproject:master Jul 30, 2024
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@janosh janosh added io Input/output functionality feature PRs with new features, not enhancements to existing features labels Aug 9, 2024
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@DanielYang59 DanielYang59 DanielYang59 left review comments

@shyuep shyuep Awaiting requested review from shyuep shyuep is a code owner

@janosh janosh Awaiting requested review from janosh

@mkhorton mkhorton Awaiting requested review from mkhorton mkhorton is a code owner

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@espottesmith @mkhorton @DanielYang59 @janosh