def get_simulated_wf(wf):
f_dir = ref_dir / "ferroelectric_wf/scratch"
bto_ref_dirs = {
"_polar_relaxation": f_dir / "polar_relaxation",
"_polar_static": f_dir / "polar_static",
"_polar_polarization": f_dir / "polar_polarization",
"_nonpolar_relaxation": f_dir / "nonpolar_relaxation",
"_nonpolar_static": f_dir / "nonpolar_static",
"_nonpolar_polarization": f_dir / "nonpolar_polarization",
"_interpolation_1_static": f_dir / "interpolation_1_static",
"_interpolation_1_polarization":
f_dir / "interpolation_1_polarization",
}
wf = use_potcar_spec(wf,
vasp_to_db_kwargs={
"store_volumetric_data": [],
"parse_bader": False
})
wf = use_fake_vasp(wf,
bto_ref_dirs,
params_to_check=["ENCUT", "LWAVE"],
check_potcar=False)
return wf
def test_use_potcar_spec(self):
wf = copy_wf(self.bs_wf)
wf = use_potcar_spec(wf)
idx_list = get_fws_and_tasks(wf, task_name_constraint="WriteVasp")
self.assertTrue(len(idx_list) > 0)
for idx_fw, idx_t in idx_list:
task = wf.fws[idx_fw].tasks[idx_t]
self.assertTrue(task["potcar_spec"])
def get_simulated_wf(wf):
dirs = {
"parent": wf_dir / "1",
"ep0": wf_dir / "2",
"ep1": wf_dir / "3",
"neb1": wf_dir / "4",
"neb2": wf_dir / "5",
}
wf = use_potcar_spec(wf)
wf = use_fake_vasp(wf, dirs, params_to_check=["ENCUT"], check_potcar=False)
return wf
def _run_scan_relax(self, wf, dir_name):
if not VASP_CMD:
wf = use_fake_vasp(wf, {
"SCAN structure optimization":
os.path.join(reference_dir, dir_name)
},
check_kpoints=False,
check_potcar=False,
clear_inputs=False,
check_incar=False)
else:
wf = use_custodian(wf)
wf = use_potcar_spec(wf)
self.lp.add_wf(wf)
# run the workflow
rapidfire(self.lp, fworker=_fworker)
def _run_scan_relax(self, wf, formula):
if not VASP_CMD:
wf = use_fake_vasp(wf, {
"PBEsol structure optimization":
os.path.join(reference_dir,
"PBESol_pre_opt_for_SCAN_{}".format(formula)),
"R2SCAN structure optimization":
os.path.join(reference_dir,
"SCAN_structure_optimization_{}".format(formula))
},
check_kpoints=False,
check_potcar=False,
clear_inputs=False,
check_incar=False)
else:
wf = use_custodian(wf)
wf = use_potcar_spec(wf)
fw_ids = self.lp.add_wf(wf)
# run the workflow
rapidfire(self.lp, fworker=_fworker)
return fw_ids
def setUp(self):
super().setUp()
input_output_dirs = ref_dir / "insertion_wf"
names = os.walk(input_output_dirs).__next__()[1]
calc_dirs = {n_: input_output_dirs / n_ for n_ in names}
base_struct = Structure.from_file(wf_dir / "YPO4-static/inputs/POSCAR")
sm = StructureMatcher(ltol=0.6, stol=0.6, angle_tol=9)
# Run the workflow with fake vasp
wf = get_ion_insertion_wf(
structure=base_struct,
structure_matcher=sm,
working_ion="Mg",
volumetric_data_type="AECCAR",
db_file=db_dir / "db.json",
vasp_powerups=[
{
"powerup_name": "add_modify_incar",
"kwargs": {"modify_incar_params": {"incar_update": {"KPAR": 8}}},
},
{
"powerup_name": "use_fake_vasp",
"kwargs": {
"ref_dirs": calc_dirs,
"check_incar": False,
"check_kpoints": False,
"check_poscar": False,
"check_potcar": False,
},
},
{"powerup_name": "use_potcar_spec", "kwargs": {}},
],
optimizefw_kwargs={"ediffg": -0.05},
)
wf_stop_early = get_ion_insertion_wf(
structure=base_struct,
structure_matcher=sm,
working_ion="Mg",
volumetric_data_type="AECCAR",
db_file=db_dir / "db.json",
max_inserted_atoms=1,
vasp_powerups=[
{
"powerup_name": "add_modify_incar",
"kwargs": {"modify_incar_params": {"incar_update": {"KPAR": 8}}},
},
{
"powerup_name": "use_fake_vasp",
"kwargs": {
"ref_dirs": calc_dirs,
"check_incar": False,
"check_kpoints": False,
"check_poscar": False,
"check_potcar": False,
},
},
{"powerup_name": "use_potcar_spec", "kwargs": {}},
],
optimizefw_kwargs={"ediffg": -0.05},
)
wf = use_fake_vasp(
wf,
calc_dirs,
check_incar=False,
check_kpoints=False,
check_poscar=False,
check_potcar=False,
)
wf = use_potcar_spec(wf)
self.wf = wf
wf_stop_early = use_fake_vasp(
wf_stop_early,
calc_dirs,
check_incar=False,
check_kpoints=False,
check_poscar=False,
check_potcar=False,
)
wf_stop_early = use_potcar_spec(wf_stop_early)
self.wf_stop_early = wf_stop_early