def run_task(self, fw_spec):
unitcell = Structure.from_file("POSCAR")
supercell = self.get("supercell", None)
if supercell is not None:
os.system('cp POSCAR POSCAR-unitcell')
unitcell.make_supercell(supercell)
lepsilon = self.get("lepsilon", False)
standardize = self.get("standardize", False)
other_params = self.get("other_params", {})
user_incar_settings = self.get("user_incar_settings", {})
finder = SpacegroupAnalyzer(unitcell)
prims = finder.get_primitive_standard_structure()
# for lepsilon runs, the kpoints should be denser
if lepsilon:
kpoint_set = Generate_kpoints(prims, 0.02)
struct = prims
elif standardize:
kpoint_set = Generate_kpoints(prims, 0.03)
struct = prims
else:
kpoint_set = Generate_kpoints(unitcell, 0.03)
struct = unitcell
vis = MPStaticSet(struct,
user_incar_settings=user_incar_settings,
user_kpoints_settings=kpoint_set,
sym_prec=self.get("sym_prec", 0.1),
lepsilon=lepsilon,
**other_params)
vis.write_input(".")
"EDIFF": 1E-7,
"EDIFFG": -1E-3,
"PREC": "Accurate",
"NPAR": 2}
custom_settings_dfpt = {"SYSTEM": "Si",
"ENCUT": 600,
"ISTART": 0,
"ICHARG": 2,
"ISMEAR": -5,
"SIGMA": 0.02,
"IBRION": 8,
"IALGO": 38,
"EDIFF": 1E-7,
"EDIFFG": 1E-6,
"PREC": "Accurate",
"LCHARG": ".FALSE.",
"LWAVE": ".FALSE.",
"LREAL": ".FALSE.",
"ADDGRID": ".TRUE."}
KPOINT = Generate_kpoints(struct, 0.03)
# set up the LaunchPad and reset it
launchpad = LaunchPad(host=<your database url>, name="test")
launchpad.reset('', require_password=False)
workflow = wf_phonon_conductivity(struct, vasp_input_set_relax=custom_settings_relax, vasp_input_set_fixvol_relax=custom_settings_fixvol_relax, vasp_input_set_dfpt=custom_settings_dfpt, vasp_kpoint_set=KPOINT, vasp_cmd=">>vasp_cmd<<", db_file=">>db_file<<", Temp=[300], ifscale=True, supercell=[2,2,2])
# store workflow and launch it locally
launchpad.add_wf(workflow)
def run_task(self, fw_spec):
try:
OSZICAR = Oszicar('OSZICAR')
except VaspParserError as err:
print(err)
else:
if len(OSZICAR.ionic_steps) == 1:
new_name = "{}-{}".format(self.get("name"), "final")
calc_locs = list(fw_spec.get("calc_locs", []))
calc_locs.append({
"name":
new_name,
"filesystem":
env_chk(self.get('filesystem', None), fw_spec),
"path":
self.get("path", os.getcwd())
})
return FWAction(mod_spec=[{
'_push_all': {
'calc_locs': calc_locs
}
}])
else:
stru = Structure.from_file("CONTCAR")
kpoint_set = Generate_kpoints(stru, 0.03)
if self.get("vasp_input_set", None) is not None:
vasp_input_set_temp = self.get("vasp_input_set")
tempdict = dict(vasp_input_set_temp.incar.items())
vasp_input_set = MPRelaxSet(
stru,
user_incar_settings=tempdict,
user_kpoints_settings=kpoint_set)
else:
vasp_input_set_params = self.get("vasp_input_set_params")
vasp_input_set = MPRelaxSet(
stru,
user_incar_settings=vasp_input_set_params,
user_kpoints_settings=kpoint_set)
vasp_cmd = self.get("vasp_cmd")
db_file = self.get("db_file")
name = self.get("name")
count = self.get("count")
kwargs = self.get("kwargs", {})
calc_locs = list(fw_spec.get("calc_locs", []))
calc_locs.append({
"name":
"{}-{}".format(name, str(count)),
"filesystem":
env_chk(self.get('filesystem', None), fw_spec),
"path":
self.get("path", os.getcwd())
})
count = count + 1
from aicon.myfireworks import MyOptimizeFW
new_fw = MyOptimizeFW(structure=stru,
vasp_input_set=vasp_input_set,
vasp_cmd=vasp_cmd,
db_file=db_file,
name=name,
count=count,
**kwargs)
return FWAction(mod_spec=[{
'_push_all': {
'calc_locs': calc_locs
}
}],
detours=new_fw)