def run_cal(turn_knobs,
qadapter,
job_cmd,
job_dir,
checkpoint_file,
incar=None,
poscar=None,
potcar=None,
kpoints=None,
Grid_type='G',
functional='PBE',
is_matrix=True):
"""
setup and run calibrate job
"""
cal = Calibrate(incar,
poscar,
potcar,
kpoints,
is_matrix=is_matrix,
turn_knobs=turn_knobs,
qadapter=qadapter,
job_cmd=job_cmd,
job_dir=job_dir,
Grid_type=Grid_type,
functional=functional,
checkpoint_file=checkpoint_file,
cal_logger=logger)
cal.setup()
cal.run()
def run_cal(turn_knobs, qadapter, job_cmd, job_dir, name,
incar=None, poscar=None, potcar=None, kpoints=None):
"""
setup and run calibrate job
"""
Calibrate.LOG_FILE = name+'.json'
cal = Calibrate(incar, poscar, potcar, kpoints,
turn_knobs=turn_knobs, qadapter=qadapter,
job_cmd = job_cmd, job_dir=job_dir)
cal.setup()
cal.run()
def run_cal(turn_knobs, qadapter, job_cmd, job_dir, checkpoint_file,
incar=None, poscar=None, potcar=None, kpoints=None,
Grid_type='G', functional='PBE', is_matrix=True):
"""
setup and run calibrate job
"""
cal = Calibrate(incar, poscar, potcar, kpoints,
is_matrix=is_matrix,
turn_knobs=turn_knobs, qadapter=qadapter,
job_cmd=job_cmd, job_dir=job_dir,
Grid_type=Grid_type, functional=functional,
checkpoint_file=checkpoint_file, cal_logger=logger)
cal.setup()
cal.run()
def run_cal(turn_knobs,
qadapter,
job_cmd,
job_dir,
logger,
checkpoint_file,
incar_remove=None,
incar=None,
poscar=None,
potcar=None,
kpoints=None,
reuse=None,
Grid_type='G',
pseudopotential='PBE',
is_matrix=True,
cal_type='Cal',
reuse_incar=None,
n_layers=None,
magnetism=False,
database=None,
mappings_override=POTCAR_SPEC):
"""
calibrate job launching function
"""
cal = Calibrate(incar,
poscar,
potcar,
kpoints,
reuse=reuse,
reuse_incar=reuse_incar,
is_matrix=is_matrix,
turn_knobs=turn_knobs,
qadapter=qadapter,
job_cmd=job_cmd,
job_dir=job_dir,
reuse_override=False,
Grid_type=Grid_type,
pseudopotential=pseudopotential,
magnetism=magnetism,
checkpoint_file=checkpoint_file,
cal_logger=logger,
database=database,
mappings_override=mappings_override,
incar_remove=incar_remove)
cal.setup()
cal.run()
