def wf_bandstructure(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,
"bandstructure.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("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_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_bandstructure_plus_hse(structure, gap_only=True, c=None):
c = c or {}
vasp_cmd = c.get("VASP_CMD", VASP_CMD)
db_file = c.get("DB_FILE", DB_FILE)
if gap_only:
wf_src_name = "bandstructure_hsegap.yaml"
else:
wf_src_name = "bandstructure_hse.yaml"
wf = get_wf(structure, wf_src_name,
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("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_bandstructure_no_opt(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,
"bandstructure_no_opt.yaml",
vis=MPStaticSet(structure, force_gamma=True),
common_params={
"vasp_cmd": vasp_cmd,
"db_file": db_file
},
)
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("ADD_WF_METADATA", ADD_WF_METADATA):
wf = add_wf_metadata(wf, structure)
return wf
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): # everything but BoltzTrap task
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_bandstructure2D(structure, c=None):
c = c or {}
vasp_cmd = c.get("VASP_CMD", VASP_CMD)
db_file = c.get("DB_FILE", DB_FILE)
vdw_kernel = c.get("VDW_KERNEL_DIR", VDW_KERNEL_DIR)
incar = _read_user_incar('Relax2D.txt')
print(incar)
mpr2d = MPRelaxSet(structure, force_gamma=True, user_incar_settings=incar)
mpr2dstatic = MPRelaxSet(structure,
force_gamma=True,
user_incar_settings={
"NEDOS": "3001",
"EMIN": "-15.0",
"EMAX": "15.0"
})
#fws = [OptimizeFW2D(structure=structure, vasp_input_set=mpr2d, vasp_cmd=vasp_cmd, db_file=db_file, vdw_kernel_dir=vdw_kernel)]
fws = [
OptimizeFW2D(structure=structure,
vasp_input_set=mpr2d,
vasp_cmd=vasp_cmd,
vdw_kernel_dir=vdw_kernel)
]
fws.append(StaticFW2D(parents=fws[0], vasp_input_set=mpr2dstatic))
#fws.append(NonSCFFW2D(parents=fws[1], mode='uniform'))
fws.append(NonSCFFW2D(parents=fws[1], mode='line'))
wf = Workflow(fws)
'''check bandstructure.yaml'''
'''
wf = get_wf(structure, "bandstructure.yaml", vis=MPScanRelaxSet2D(structure, force_gamma=True,), \
params=[{'vasp_input_set': mpr2d},{},{},{}], common_params={"vasp_cmd": vasp_cmd, "db_file": db_file,}) #"vdw_kernel_dir": vdw_kernel})
'''
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)
wf.name = "{}:{}".format(structure.composition.reduced_formula,
"bandStructure")
'''
fws = wf.fws
fws[0] = new_firework
print(fws)
'''
return wf
def test_add_small_gap_multiply(self):
my_wf = self._copy_wf(self.bs_wf)
my_wf = add_small_gap_multiply(my_wf, 0.5, 1.5, "static")
found = False
for fw in my_wf.fws:
if "static" in fw.name:
for t in fw.tasks:
if 'WriteVasp' in str(t):
self.assertEqual(t["small_gap_multiply"], [0.5, 1.5])
found = True
self.assertEqual(found, True)
def test_add_small_gap_multiply(self):
my_wf = self._copy_wf(self.bs_wf)
my_wf = add_small_gap_multiply(my_wf, 0.5, 1.5, "static")
found = False
for fw in my_wf.fws:
if "static" in fw.name:
for t in fw.tasks:
if 'WriteVasp' in str(t):
self.assertEqual(t["small_gap_multiply"], [0.5, 1.5])
found = True
self.assertEqual(found, True)
