Code snippet
CCing @esoteric-ephemera since this is part an API question and part an MP workflow question intersecting with emmet.
from mp_api.client.routes.materials.tasks import TaskRester
from monty.serialization import dumpfn
with TaskRester() as tpr:
doc = tpr.search("mp-1523378")[0]
print(doc.run_type)
print(doc.input.incar)What happened?
The above task doc is reported as having a run type of SCAN when it is being run with METAGGA set to None. This seems like a bug unless it means that it's part of the greater SCAN workflow?
I am also a little confused by this run in particular because it has neither METAGGA or GGA tags, which means it will default to PBE (since PAW PBE potentials are used). Yet, the input flags seem to correspond to the SCAN workflow (I see an encut of 680 eV).
Version
0.45.3
Which OS?
Log output
SCAN
{'PREC': 'Accurate',
'ALGO': 'All',
'ADDGRID': True,
'ISPIN': 2,
'ICHARG': 2,
'NELM': 200,
'IBRION': 2,
'EDIFF': 1e-05,
'EDIFFG': -0.05,
'NSW': 99,
'ISIF': 3,
'ENCUT': 680.0,
'MAGMOM': [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
'LREAL': False,
'ISMEAR': 2,
'SIGMA': 0.2,
'KSPACING': 0.22,
'LWAVE': True,
'LCHARG': True,
'LVTOT': True,
'LELF': True,
'LASPH': True,
'LAECHG': True,
'METAGGA': None,
'LMIXTAU': True}
Code snippet
CCing @esoteric-ephemera since this is part an API question and part an MP workflow question intersecting with emmet.
What happened?
The above task doc is reported as having a run type of SCAN when it is being run with METAGGA set to
None. This seems like a bug unless it means that it's part of the greater SCAN workflow?I am also a little confused by this run in particular because it has neither
METAGGAorGGAtags, which means it will default to PBE (since PAW PBE potentials are used). Yet, the input flags seem to correspond to the SCAN workflow (I see an encut of 680 eV).Version
0.45.3
Which OS?
Log output
SCAN {'PREC': 'Accurate', 'ALGO': 'All', 'ADDGRID': True, 'ISPIN': 2, 'ICHARG': 2, 'NELM': 200, 'IBRION': 2, 'EDIFF': 1e-05, 'EDIFFG': -0.05, 'NSW': 99, 'ISIF': 3, 'ENCUT': 680.0, 'MAGMOM': [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], 'LREAL': False, 'ISMEAR': 2, 'SIGMA': 0.2, 'KSPACING': 0.22, 'LWAVE': True, 'LCHARG': True, 'LVTOT': True, 'LELF': True, 'LASPH': True, 'LAECHG': True, 'METAGGA': None, 'LMIXTAU': True}