def wf_thermal_expansion(structure, c=None):
"""
Thermal expansion coefficient workflow from the given structure and config dict.
Args:
structure (Structure): input structure
c (dict): workflow config dict
Returns:
Workflow
"""
c = c or {}
eos = c.get("eos", "vinet")
vasp_cmd = c.get("vasp_cmd", VASP_CMD)
db_file = c.get("db_file", DB_FILE)
user_kpoints_settings = c.get("user_kpoints_settings", {"grid_density": 7000})
deformations = c.get("deformations", [(np.identity(3)*(1+x)).tolist()
for x in np.linspace(-0.1, 0.1, 10)])
pressure = c.get("pressure", 0.0)
wf = get_wf_thermal_expansion(structure, user_kpoints_settings=user_kpoints_settings,
deformations=deformations, vasp_cmd=vasp_cmd, db_file=db_file,
eos=eos, pressure=pressure)
wf = add_modify_incar(wf, modify_incar_params={"incar_update": {"ENCUT": 600, "EDIFF": 1e-6}})
wf = add_common_powerups(wf, c)
if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
wf = add_wf_metadata(wf, structure)
return wf
def wf_thermal_expansion(structure, c=None):
"""
Thermal expansion coefficient workflow from the given structure and config dict.
Args:
structure (Structure): input structure
c (dict): workflow config dict
Returns:
Workflow
"""
c = c or {}
eos = c.get("EOS", "vinet")
vasp_cmd = c.get("VASP_CMD", VASP_CMD)
db_file = c.get("DB_FILE", DB_FILE)
pressure = c.get("PRESSURE", 0.0)
user_kpoints_settings = {"grid_density": 7000}
# 10 deformations
deformations = [(np.identity(3) * (1 + x)).tolist() for x in np.linspace(-0.1, 0.1, 10)]
tag = "thermal_expansion group: >>{}<<".format(str(uuid4()))
# input set for structure optimization
vis_relax = MPRelaxSet(structure, force_gamma=True)
v = vis_relax.as_dict()
v.update({"user_kpoints_settings": user_kpoints_settings})
vis_relax = vis_relax.__class__.from_dict(v)
# optimization only workflow
wf = get_wf(structure, "optimize_only.yaml",
params=[{"vasp_cmd": vasp_cmd, "db_file": db_file,
"name": "{} structure optimization".format(tag)}],
vis=vis_relax)
wf_thermal = get_wf_thermal_expansion(structure, user_kpoints_settings=user_kpoints_settings,
deformations=deformations, vasp_cmd=vasp_cmd, db_file=db_file,
eos=eos, pressure=pressure, tag=tag)
# chain it
wf.append_wf(wf_thermal, wf.leaf_fw_ids)
wf = add_modify_incar(wf, modify_incar_params={"incar_update": {"ENCUT": 600, "EDIFF": 1e-6}})
wf = add_common_powerups(wf, c)
if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
wf = add_wf_metadata(wf, structure)
return wf