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Modify MP workflow to match that in atomate2 #1033

Merged
merged 13 commits into from
Oct 11, 2023
Merged

Modify MP workflow to match that in atomate2 #1033

merged 13 commits into from
Oct 11, 2023

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Andrew-S-Rosen
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@Andrew-S-Rosen Andrew-S-Rosen commented Oct 7, 2023 •
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Question to answer: Is ISMEAR = 0 or 2 in the pre-relax step? It could be 0 because of the input set but 0 because default bandgap is 2 if not known?

Andrew-S-Rosen and others added 6 commits October 6, 2023 22:20
@Andrew-S-Rosen
Refactor MP workflow
d8c09b2
@Andrew-S-Rosen
patch
f259c71
@Andrew-S-Rosen
patch
113f9bf
@Andrew-S-Rosen
patch
0bf1857
@Andrew-S-Rosen
Update mp.py
26d3764
@deepsource-autofix
style: format code with Black, isort and Prettier
018496e 
This commit fixes the style issues introduced in 26d3764 according to the output
from Black, isort and Prettier.

Details: #1033
@Andrew-S-Rosen Andrew-S-Rosen changed the title Refactor MP workflow Modify MP workflow to match that in atomate2 Oct 9, 2023
@Andrew-S-Rosen Andrew-S-Rosen enabled auto-merge (squash) October 11, 2023 02:17
@Andrew-S-Rosen Andrew-S-Rosen merged commit 609705a into main Oct 11, 2023
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