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Correct method get_projection_on_elements docstring under Procar class#3945

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janosh merged 3 commits intomaterialsproject:masterfrom
DanielYang59:fix-procar-docs
Jul 24, 2024
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Correct method get_projection_on_elements docstring under Procar class#3945
janosh merged 3 commits intomaterialsproject:masterfrom
DanielYang59:fix-procar-docs

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@DanielYang59 DanielYang59 commented Jul 22, 2024 •
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Summary

  • Correct method get_projection_on_elements docstring of Procar class, where the band index and kpoint index is reversed.

    pymatgen/src/pymatgen/io/vasp/outputs.py

    Lines 3915 to 3916 in 27d90b7

    for kpoint, band in itertools.product(range(self.nkpoints), range(self.nbands)):
    dico[spin][band][kpoint][name] += np.sum(data[kpoint, band, iat, :])

@DanielYang59 DanielYang59 marked this pull request as draft July 22, 2024 07:24
@DanielYang59 DanielYang59 marked this pull request as ready for review July 22, 2024 08:02
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DanielYang59 commented Jul 24, 2024

@janosh Please review this at your convenience, thanks!

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janosh approved these changes Jul 24, 2024
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@DanielYang59 good catch! 👍

@janosh janosh added io Input/output functionality docs Documentation, examples, user guides vasp Vienna Ab initio Simulation Package labels Jul 24, 2024
@janosh janosh merged commit 5d925fe into materialsproject:master Jul 24, 2024
@DanielYang59 DanielYang59 deleted the fix-procar-docs branch July 24, 2024 11:22
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DanielYang59 commented Jul 24, 2024

Thanks for reviewing!

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