def wf_bandstructure_plus_boltztrap(structure, c=None):
c = c or {}
vasp_cmd = c.get("VASP_CMD", VASP_CMD)
db_file = c.get("DB_FILE", DB_FILE)
params = []
for x in range(4):
params.append({"vasp_cmd": vasp_cmd, "db_file": db_file})
params.append({"db_file": db_file})
wf = get_wf(structure,
"bandstructure_boltztrap.yaml",
vis=MPRelaxSet(structure, force_gamma=True),
params=params)
wf = add_common_powerups(wf, c)
if c.get("SMALLGAP_KPOINT_MULTIPLY", SMALLGAP_KPOINT_MULTIPLY):
wf = add_small_gap_multiply(wf, 0.5, 5, "static")
wf = add_small_gap_multiply(wf, 0.5, 5, "nscf")
if c.get("STABILITY_CHECK", STABILITY_CHECK):
wf = add_stability_check(wf,
fw_name_constraint="structure optimization")
if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
wf = add_wf_metadata(wf, structure)
return wf
def wf_raman_spectra(structure, c=None):
"""
Raman spectra workflow from the given structure and config dict
Args:
structure (Structure): input structure
c (dict): workflow config dict
Returns:
Workflow
"""
c = c or {}
wf = get_wf_raman_spectra(structure,
modes=c.get("modes", None),
step_size=c.get("step_size", 0.005),
vasp_cmd=c.get("vasp_cmd", "vasp"),
db_file=c.get("db_file", None))
wf = add_modify_incar(
wf,
modify_incar_params={"incar_update": {
"ENCUT": 600,
"EDIFF": 1e-6
}},
fw_name_constraint="static dielectric")
if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
wf = add_wf_metadata(wf, structure)
return wf
def wf_elastic_constant(structure, c=None):
c = c or {}
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})
wf = get_wf_elastic_constant(
structure,
vasp_cmd=vasp_cmd,
norm_deformations=[-0.01, -0.005, 0.005, 0.01],
shear_deformations=[-0.06, -0.03, 0.03, 0.06],
db_file=db_file,
user_kpoints_settings=user_kpoints_settings)
wf = add_modify_incar(
wf,
modify_incar_params={"incar_update": {
"ENCUT": 700,
"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_gibbs_free_energy(structure, c=None):
"""
Gibbs free energy 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")
qha_type = c.get("qha_type", "debye_model")
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_gibbs_free_energy(structure,
user_kpoints_settings=user_kpoints_settings,
deformations=deformations,
vasp_cmd=vasp_cmd,
db_file=db_file,
eos=eos,
qha_type=qha_type,
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_static(structure, c=None):
c = c or {}
vasp_cmd = c.get("VASP_CMD", VASP_CMD)
db_file = c.get("DB_FILE", DB_FILE)
wf = get_wf(structure,
"static_only.yaml",
vis=MPStaticSet(structure),
common_params={
"vasp_cmd": vasp_cmd,
"db_file": db_file
})
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_dielectric_constant(structure, c=None):
c = c or {}
vasp_cmd = c.get("VASP_CMD", VASP_CMD)
db_file = c.get("DB_FILE", DB_FILE)
wf = get_wf(structure,
"dielectric_constant.yaml",
vis=MPRelaxSet(structure, force_gamma=True),
common_params={
"vasp_cmd": vasp_cmd,
"db_file": db_file
})
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_piezoelectric_constant(structure, c=None):
c = c or {}
wf = wf_dielectric_constant(structure, c)
wf = add_modify_incar(wf,
modify_incar_params={
"incar_update": {
"ENCUT": 1000,
"ADDGRID": True,
"LREAL": False,
"EDIFF": 1e-7
}
},
fw_name_constraint="static dielectric")
for fw in wf.fws:
fw.name = fw.name.replace("dielectric", "piezoelectric")
if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
wf = add_wf_metadata(wf, structure)
return wf
def wf_structure_optimization(structure, c=None):
c = c or {}
vasp_cmd = c.get("VASP_CMD", VASP_CMD)
db_file = c.get("DB_FILE", DB_FILE)
user_incar_settings = c.get("USER_INCAR_SETTINGS")
wf = get_wf(structure,
"optimize_only.yaml",
vis=MPRelaxSet(structure,
force_gamma=True,
user_incar_settings=user_incar_settings),
common_params={
"vasp_cmd": vasp_cmd,
"db_file": db_file
})
wf = add_common_powerups(wf, c)
if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
wf = add_wf_metadata(wf, structure)
return wf