Add warning if improper ALGO is used for hybrid calculations#2298
Merged
mkhorton merged 6 commits intomaterialsproject:masterfrom Nov 23, 2021
Andrew-S-Rosen:rosen-lhfcalc
Merged
Add warning if improper ALGO is used for hybrid calculations#2298mkhorton merged 6 commits intomaterialsproject:masterfrom Andrew-S-Rosen:rosen-lhfcalc
mkhorton merged 6 commits intomaterialsproject:masterfrom
Andrew-S-Rosen:rosen-lhfcalc
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Algo should be Normal, All, or Damped per the VASP manual
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Thanks @arosen93! Could you add a quick test? |
It's a warning, not an error
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@mkhorton, apologies about all these failed tests in my recent pymatgen PRs. I'm having trouble figuring out some of the nuances of |
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Thanks @arosen93 ! |
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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
BadInputSetWarningif LHFCALC = True and Algo is not one of the three supported options.