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Add warning if LASPH != True for meta-GGA/hybrid/vdW/+U #2297

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merged 6 commits into from
Nov 24, 2021
Merged

Add warning if LASPH != True for meta-GGA/hybrid/vdW/+U #2297

merged 6 commits into from
Nov 24, 2021

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Andrew-S-Rosen
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This PR implements a simple BadInputSetWarning if LASPH = False (or is not set) yet the user is running a meta-GGA/hybrid/DFT+U/vdW-DF calculation.

@Andrew-S-Rosen
Add warning about LASPH for metaGGA/hybrid/vdW
b8b092a 
Warn the user if they haven't set LASPH or set it to False for meta-GGAs/hybrids/vdW
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coveralls commented Nov 14, 2021 •
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Coverage Status

Coverage decreased (-0.6%) to 83.117% when pulling debcc75 on arosen93:rosen-mixing into 9276567 on materialsproject:master.

@Andrew-S-Rosen Andrew-S-Rosen changed the title Add warning about LASPH for meta-GGA/hybrid/vdW Add warning LASPH != True for meta-GGA/hybrid/vdW/+U Nov 15, 2021
@Andrew-S-Rosen Andrew-S-Rosen changed the title Add warning LASPH != True for meta-GGA/hybrid/vdW/+U Add warning if LASPH != True for meta-GGA/hybrid/vdW/+U Nov 15, 2021
@Andrew-S-Rosen
Cosmetic update to LASPH check
cddda9a 
The default of METAGGA is None so might as well keep it that way in the .get() call
@Andrew-S-Rosen
Add tests
2c89a9d
@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
@Andrew-S-Rosen Andrew-S-Rosen mentioned this pull request Nov 23, 2021
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@mkhorton mkhorton merged commit 80ab8b7 into materialsproject:master Nov 24, 2021
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Thanks @arosen93!

@Andrew-S-Rosen Andrew-S-Rosen deleted the rosen-mixing branch November 24, 2021 03:30
This was referenced Nov 27, 2021
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@Andrew-S-Rosen @coveralls @mkhorton