def run_task(self, fw_spec):
vis = MPSOCSet.from_prev_calc(
prev_calc_dir=self["prev_calc_dir"],
magmom=self["magmom"],
saxis=self["saxis"],
copy_chgcar=self.get("copy_chgcar", False),
nbands_factor=self.get("nbands_factor", 1.2),
reciprocal_density=self.get("reciprocal_density", 100),
small_gap_multiply=self.get("small_gap_multiply", None),
standardize=self.get("standardize", False),
sym_prec=self.get("sym_prec", 0.1),
international_monoclinic=self.get("international_monoclinic", True),
**self.get("other_params", {}))
vis.write_input(".")
def run_task(self, fw_spec):
vis = MPSOCSet.from_prev_calc(
prev_calc_dir=self["prev_calc_dir"],
magmom=self["magmom"],
saxis=self["saxis"],
copy_chgcar=self.get("copy_chgcar", False),
nbands_factor=self.get("nbands_factor", 1.2),
reciprocal_density=self.get("reciprocal_density", 100),
small_gap_multiply=self.get("small_gap_multiply", None),
standardize=self.get("standardize", False),
sym_prec=self.get("sym_prec", 0.1),
international_monoclinic=self.get("international_monoclinic",
True),
**self.get("other_params", {}))
vis.write_input(".")
def run_task(self, fw_spec):
# TODO: @albalu - can saxis have a default value e.g. [001] and be an optional parameter?
# -computron
# TODO: @albalu - can magmom be auto-parsed from the previous calc? -computron
vis = MPSOCSet.from_prev_calc(
prev_calc_dir=self.get("prev_calc_dir", "."),
magmom=self["magmom"],
saxis=self["saxis"],
copy_chgcar=self.get("copy_chgcar", False),
nbands_factor=self.get("nbands_factor", 1.2),
reciprocal_density=self.get("reciprocal_density", 100),
small_gap_multiply=self.get("small_gap_multiply", None),
standardize=self.get("standardize", False),
sym_prec=self.get("sym_prec", 0.1),
international_monoclinic=self.get("international_monoclinic", True),
**self.get("other_params", {}))
vis.write_input(".")
def run_task(self, fw_spec):
# TODO: @albalu - can saxis have a default value e.g. [001] and be an optional parameter?
# -computron
# TODO: @albalu - can magmom be auto-parsed from the previous calc? -computron
vis = MPSOCSet.from_prev_calc(
prev_calc_dir=self.get("prev_calc_dir", "."),
magmom=self["magmom"],
saxis=self["saxis"],
copy_chgcar=self.get("copy_chgcar", False),
nbands_factor=self.get("nbands_factor", 1.2),
reciprocal_density=self.get("reciprocal_density", 100),
small_gap_multiply=self.get("small_gap_multiply", None),
standardize=self.get("standardize", False),
sym_prec=self.get("sym_prec", 0.1),
international_monoclinic=self.get("international_monoclinic", True),
**self.get("other_params", {}))
vis.write_input(".")
