def run_task(self, fw_spec):
# To resolve input_set recoginized as str
from dfttk.input_sets import ATATIDSet
input_set = ATATIDSet(self['input_set'])
input_set.write_input('.')
return FWAction()
def __init__(self, structure, name="infdet", input_set=None, metadata=None, prev_calc_loc=True,
db_file=None, parents=None, continuation=False, run_isif2=False, pass_isif4=False, **kwargs):
metadata = metadata or {}
input_set = input_set or ATATIDSet(structure)
t = []
if not continuation:
# Copy the volume relax CONTCAR to POSCAR and the full relax CONTCAR as CONTCAR. Get the CHGCAR and WAVECAR from the fully relaxed structure
# There are other ways to do this, but it's important to pay attention
# to the order so that work is not destoryed because CopyVaspOutputs
# will always give back a POSCAR (or CONTCAR as POSCAR), KPOINTS, INCAR, POTCAR, OUTCAR, and
# vasprun.xml.
# What we do here ensures that
# 1. We get the the WAVECAR and CHGCAR from the full relax
# 2. We do not overwrite the structure that we took from the full relax when we copy the volume relax
t.append(CopyVaspOutputs(calc_loc='Full relax', contcar_to_poscar=False, additional_files=["CONTCAR"]))
t.append(CopyVaspOutputs(calc_loc='Volume relax', contcar_to_poscar=True))
# Move the volume relaxed POSCAR to str_beg.out
t.append(TransmuteStructureFile(input_fname='POSCAR', output_fname='str_beg.out'))
# Move the fully relaxed CONTCAR to str_end.out
t.append(TransmuteStructureFile(input_fname='CONTCAR', output_fname='str_end.out'))
# write the vaspid.wrap file
t.append(WriteATATFromIOSet(input_set=input_set))
else:
# Copy all the files from the previous run.
files_needed = ['CONTCAR', 'str_beg.out', 'str_end.out', 'str_relax.out', 'epipos.out', 'epidir.out',
'epipos.out', 'infdet.log', 'str_current.out']
t.append(CopyVaspOutputs(calc_loc=prev_calc_loc, contcar_to_poscar=False, additional_files=files_needed))
# Unfortunately, it seems that PassCalcLocs must happen before
# running ATAT because it can return a FW action that is dynamic and will
# skip the remaining Firetasks. We don't really want to do this (I think)
# because if this fizzles, the calc_locs will still be changed if this is rerun.
t.append(PassCalcLocs(name=name))
# Run ATAT's inflection detection
t.append(RunATATCustodian(continuation=continuation, name=name))
t.append(Record_relax_running_path(db_file = ">>db_file<<", metadata = metadata, run_isif2=run_isif2, pass_isif4=pass_isif4))
super(InflectionDetectionFW, self).__init__(t, parents=parents,
name="{}-{}".format(structure.composition.reduced_formula, name), **kwargs)