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Update calc quality and fingerprints usage #331

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merged 11 commits into from
Sep 11, 2024

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naik-aakash
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@naik-aakash naik-aakash commented Sep 11, 2024

Closes #325

Changes

  1. DosFingerprints usage has been adapted to accommodate latest pymatgen changes
  2. pin pymatgen>=2024.9.10
  3. Remove redundant namedtuple instance of DosFingerprints from Lobsterpy (Has been moved to pymatgen in recent changes. See DOS Fingerprints enhancements materialsproject/pymatgen#3946)
  4. Drop python 3.9 support > pymatgen dropped it in its latest release
  5. Fix coverage not being uploaded. (issue : https://github.com/actions/upload-artifact?tab=readme-ov-file#breaking-changes , explicitly ignoring hidden files in uploads)

@naik-aakash naik-aakash marked this pull request as draft September 11, 2024 07:33
@naik-aakash naik-aakash changed the title Update calc quality and fingerprints usage [WIP] Update calc quality and fingerprints usage Sep 11, 2024
@naik-aakash naik-aakash self-assigned this Sep 11, 2024
@naik-aakash naik-aakash added the bug Something isn't working label Sep 11, 2024
@naik-aakash naik-aakash marked this pull request as ready for review September 11, 2024 10:43
@naik-aakash naik-aakash changed the title [WIP] Update calc quality and fingerprints usage Update calc quality and fingerprints usage Sep 11, 2024
@naik-aakash
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Hi @JaGeo, this PR is ready to be merged.

@JaGeo JaGeo merged commit a98d1be into JaGeo:main Sep 11, 2024
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@janosh
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janosh commented Sep 29, 2024

can we get a new release with these changes for materialsproject/atomate2#990. CI currently failing with

>               fp_lobster_orb = dos_lobster.get_dos_fp(
                    min_e=min_e,
                    max_e=max_e,
                    n_bins=n_bins,
                    normalize=True,
                    type=orb.name,
                )
E               TypeError: CompleteDos.get_dos_fp() got an unexpected keyword argument 'type'

@JaGeo
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JaGeo commented Sep 29, 2024

Yes, sure, we can. I thought we had taken care of it already. Sorry

@JaGeo
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JaGeo commented Sep 29, 2024

Should be done, @janosh .

@janosh
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janosh commented Sep 29, 2024

@JaGeo
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JaGeo commented Sep 29, 2024

Yeah. Saw it just now ....

@JaGeo
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JaGeo commented Sep 29, 2024

@janosh done. Release workflow still used Python 3.9... 😉

@naik-aakash
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Ops, I somehow overlooked that 😅

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Calc quality analysis needs to be updated
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