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Add SOC & multiple PROCAR parsing functionalities #3890

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merged 16 commits into from
Aug 30, 2024

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kavanase
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This PR implements the PROCAR parsing functionality from easyunfold discussed in #3722; namely the ability to parse PROCARs from spin-orbit coupling (SOC) VASP calculations (i.e. with LSORBIT = True), and the ability to parse multiple PROCAR files together (without wasting time parsing duplicate k-points etc; e.g. if the user has performed split hybrid DFT band structure calculations).

Also adds some further attributes to Procar; is_soc, kpoints, occupancies, eigenvalues and (when is_soc is True) xyz_data which gives the projections data along the x/y/z magnetisation projections.

Tests added for parsing SOC PROCARs, and parsing multiple PROCARs – including when they are SOC and LORBIT = 14 (so phase factors also included and being parsed correctly).

pymatgen/io/vasp/outputs.py Outdated Show resolved Hide resolved
@mkhorton
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Thanks for the PR @kavanase! It looks like we have a merge conflict before we can merge, otherwise this looks great.

@kavanase
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No worries! Yep merge conflict came from some updates in the master branch since opening this, resolved now!

@janosh janosh force-pushed the master branch 2 times, most recently from e3fbc67 to 41e6d99 Compare August 3, 2024 19:01
@kavanase
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Just to bump, I think this PR is all ready to go. Fixed the merge conflict that had been introduced with the updated master branch

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@janosh janosh left a comment

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thanks @kavanase! 👍

@janosh janosh added enhancement A new feature or improvement to an existing one io Input/output functionality vasp Vienna Ab initio Simulation Package labels Aug 30, 2024
@janosh janosh enabled auto-merge (squash) August 30, 2024 06:09
@janosh janosh merged commit 0175ad2 into materialsproject:master Aug 30, 2024
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4 participants