def run_task(self, fw_spec):
vis = MPNMRSet.from_prev_calc(
prev_calc_dir=self.get("prev_calc_dir", "."),
mode=self.get("mode", "cs"),
isotopes=self.get("isotopes", None),
reciprocal_density=self.get("reciprocal_density", 100),
**self.get("other_params", {}))
vis.write_input(".")
def run_task(self, fw_spec):
vis = MPNMRSet.from_prev_calc(
prev_calc_dir=self.get("prev_calc_dir", "."),
mode=self.get("mode", "cs"),
isotopes=self.get("isotopes", None),
reciprocal_density=self.get("reciprocal_density", 100),
**self.get("other_params", {}))
vis.write_input(".")
def __init__(self,
structure=None,
mode="cs",
isotopes=None,
name="nmr tensor",
prev_calc_dir=None,
vasp_cmd="vasp",
copy_vasp_outputs=True,
db_file=None,
parents=None,
**kwargs):
"""
Firework for NMR tensor calculations
Args:
structure (Structure): Input structure. If copy_vasp_outputs, used only to set the
name of the FW.
mode (str): the NMR calculation type: cs or efg, default is cs
isotopes (list): list of isotopes to include, default is to include the
lowest mass quadrupolar isotope for all applicable elements
name (str): Name for the Firework.
prev_calc_dir (str): Path to a previous calculation to copy from
vasp_cmd (str): Command to run vasp.
copy_vasp_outputs (bool): Whether to copy outputs from previous
run. Defaults to True.
db_file (str): Path to file specifying db credentials.
parents (Firework): Parents of this particular Firework.
FW or list of FWS.
kwargs: Other kwargs that are passed to Firework.__init__.
"""
fw_name = "{}-{}".format(
structure.composition.reduced_formula if structure else "unknown",
name)
isotopes = isotopes.split() if isinstance(isotopes, str) else isotopes
t = []
if prev_calc_dir:
t.append(
CopyVaspOutputs(calc_dir=prev_calc_dir,
contcar_to_poscar=True))
t.append(
WriteVaspNMRFromPrev(prev_calc_dir=".",
mode=mode,
isotopes=isotopes))
elif parents and copy_vasp_outputs:
t.append(CopyVaspOutputs(calc_loc=True, contcar_to_poscar=True))
t.append(
WriteVaspNMRFromPrev(prev_calc_dir=".",
mode=mode,
isotopes=isotopes))
elif structure:
vasp_input_set = MPNMRSet(structure, mode=mode, isotopes=isotopes)
t.append(
WriteVaspFromIOSet(structure=structure,
vasp_input_set=vasp_input_set))
else:
raise ValueError("Must specify structure or previous calculation.")
t.extend([
RunVaspCustodian(vasp_cmd=vasp_cmd, auto_npar=">>auto_npar<<"),
PassCalcLocs(name=name),
VaspToDb(db_file=db_file, additional_fields={"task_label": name})
])
super(NMRFW, self).__init__(t, parents=parents, name=fw_name, **kwargs)