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move
algo_tet
changes from UnrecoverableError
to `VaspErrorHandle…
…r` (#277) * move algo_tet changes from UnrecoverableError to VaspErrorHandler and try setting algo=fast first * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * use vi correctly in VaspErrorHandler.check * fix VaspErrorHandler increment algo_tet counter and always set ISMEAR = 0 if error_count["algo_tet"] > 0 * ensure UnconvergedErrorHandler does not create algo_tet error on next run * pytest hide warnings * add VaspErrorHandlerTest.test_algotet * add test_files/INCAR.algo_tet_only add test_files/vasp.algo_tet_only * pylint ---------
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@@ -7,4 +7,4 @@ mypy | |
pydocstyle | ||
flake8 | ||
pylint | ||
black | ||
black |
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@@ -1,4 +1,4 @@ | ||
monty==2022.9.9 | ||
ruamel.yaml==0.17.32 | ||
sentry-sdk==1.14.0 | ||
psutil==5.9.4 | ||
psutil==5.9.4 |
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@@ -23,3 +23,6 @@ ignore_missing_imports = True | |
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[isort] | ||
profile = black | ||
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[tool:pytest] | ||
addopts = "-p no:warnings" |
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@@ -0,0 +1,24 @@ | ||
ALGO = All | ||
EDIFF = 0.0004 | ||
ENCUT = 520 | ||
IBRION = 2 | ||
ICHARG = 1 | ||
ISIF = 3 | ||
ISMEAR = -5 | ||
ISPIN = 2 | ||
LDAU = True | ||
LDAUJ = 0 0 0 0 | ||
LDAUL = 0 2 2 0 | ||
LDAUTYPE = 2 | ||
LDAUU = 0 4.0 6 0 | ||
LMAXMIX = 4 | ||
LORBIT = 11 | ||
LREAL = Auto | ||
LWAVE = False | ||
MAGMOM = 2*0.6 1*5 5*0.6 | ||
NELM = 100 | ||
NELMIN = 6 | ||
NPAR = 1 | ||
NSW = 99 | ||
SIGMA = 0.05 | ||
SYMPREC = 1e-5 |
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----------------------------------------------------------------------------- | ||
| | | ||
| W W AA RRRRR N N II N N GGGG !!! | | ||
| W W A A R R NN N II NN N G G !!! | | ||
| W W A A R R N N N II N N N G !!! | | ||
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | ||
| WW WW A A R R N NN II N NN G G | | ||
| W W A A R R N N II N N GGGG !!! | | ||
| | | ||
| ALGO=A and IALGO=5X tend to fail with the tetrahedron method | | ||
| (e.g. Bloechls method ISMEAR=-5 is not variational) | | ||
| please switch to IMSEAR=0-n, except for DOS calculations | | ||
| For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0 | | ||
| I HOPE YOU KNOW, WHAT YOU ARE DOING | | ||
| | | ||
----------------------------------------------------------------------------- |