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Fix KSPACING formula in MPScanRelaxSet #2163

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merged 2 commits into from Jun 7, 2021
Merged

Fix KSPACING formula in MPScanRelaxSet #2163

merged 2 commits into from Jun 7, 2021

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ab5424
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@ab5424 ab5424 commented Jun 4, 2021

Summary

Change rmin formula to match Eq. 25 from the paper.

@mkhorton
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mkhorton commented Jun 4, 2021 •
edited

FYI @rkingsbury, can I ask for your review?

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mkhorton commented Jun 4, 2021

Thanks for the catch @ab5424

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Coverage Status

Coverage decreased (-0.6%) to 83.077% when pulling bb1de61 on ab5424:kspacing into 463e4f1 on materialsproject:master.

@rkingsbury
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Thanks for catching @ab5424 . @mkhorton I can confirm; I looked at the paper and the workflow again. The difference in KSPACING appears to be small, and the previous (incorrect) equation would have resulted in a tighter / more stringent KSPACING value than the one that will be computed now.

@mkhorton mkhorton merged commit dfc90b0 into materialsproject:master Jun 7, 2021
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mkhorton commented Jun 7, 2021

Great, will merge. Thanks both!

@rkingsbury rkingsbury mentioned this pull request Jun 22, 2021
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@ab5424 @mkhorton @coveralls @rkingsbury