Update calc quality and fingerprints usage#331
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JaGeo merged 11 commits intoJaGeo:mainfrom Sep 11, 2024
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Hi @JaGeo, this PR is ready to be merged. |
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JaGeo
approved these changes
Sep 11, 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' |
Owner
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Yes, sure, we can. I thought we had taken care of it already. Sorry |
Owner
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Should be done, @janosh . |
Owner
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Yeah. Saw it just now .... |
Owner
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@janosh done. Release workflow still used Python 3.9... 😉 |
Collaborator
Author
|
Ops, I somehow overlooked that 😅 |
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Closes #325
Changes
pymatgen>=2024.9.10DosFingerprintsfrom Lobsterpy (Has been moved to pymatgen in recent changes. See DOS Fingerprints enhancements materialsproject/pymatgen#3946)