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Add warning if improper ALGO is used for hybrid calculations #2298

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merged 6 commits into from
Nov 23, 2021
Merged

Add warning if improper ALGO is used for hybrid calculations #2298

merged 6 commits into from
Nov 23, 2021

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Andrew-S-Rosen
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Per the VASP manual (https://www.vasp.at/wiki/index.php/LHFCALC), hybrid calculations should only be run with ALGO = All, Damped, or Normal (never Fast or VeryFast despite no clear error written in the output). This PR implements a BadInputSetWarning if LHFCALC = True and Algo is not one of the three supported options.

Algo should be Normal, All, or Damped per the VASP manual
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coveralls commented Nov 15, 2021

Coverage Status

Coverage decreased (-0.6%) to 83.116% when pulling e0f7d28 on arosen93:rosen-lhfcalc into 9276567 on materialsproject:master.

@mkhorton
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Thanks @arosen93! Could you add a quick test?

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Andrew-S-Rosen commented Nov 22, 2021

@mkhorton, apologies about all these failed tests in my recent pymatgen PRs. I'm having trouble figuring out some of the nuances of pymatgen.vasp.io.sets. I'll ping you when they're done after I talk to someone in the group to learn more about what's going on in this part of pymatgen.

I guess defining it as a variable is needed
@Andrew-S-Rosen Andrew-S-Rosen marked this pull request as draft November 22, 2021 21:14
@Andrew-S-Rosen Andrew-S-Rosen marked this pull request as ready for review November 23, 2021 01:15
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Andrew-S-Rosen commented Nov 23, 2021

@mkhorton, the PRs are good to go now :) #2298, #2297, #2301 (thanks for the help with debugging the tests, @munrojm!!)

@mkhorton mkhorton merged commit cd8d952 into materialsproject:master Nov 23, 2021
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Thanks @arosen93 !

@Andrew-S-Rosen Andrew-S-Rosen deleted the rosen-lhfcalc branch November 23, 2021 18:58
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3 participants