def wf_scan_opt(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", {})
half_kpts = c.get("HALF_KPOINTS_FIRST_RELAX", HALF_KPOINTS_FIRST_RELAX)
ediffg = user_incar_settings.get("EDIFFG", -0.05)
wf = get_wf(structure,
"optimize_only.yaml",
vis=MVLScanRelaxSet(structure,
user_incar_settings=user_incar_settings),
common_params={
"vasp_cmd": vasp_cmd,
"db_file": db_file
})
wf = use_custodian(wf,
custodian_params={
"ediffg": ediffg,
"max_force_threshold": 0,
"half_kpts_first_relax": half_kpts,
"job_type": "metagga_opt_run",
"vasp_cmd": vasp_cmd
})
wf = add_common_powerups(wf, c)
if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
wf = add_wf_metadata(wf, structure)
if c.get("REMOVE_WAVECAR", REMOVE_WAVECAR):
wf = clean_up_files(wf)
return wf
def test_add_clean_up(self):
my_wf = clean_up_files(self.bs_wf)
for fw in my_wf.fws:
fw_names = [t._fw_name for t in fw.tasks]
# Raises an error if not in list
clean_idx = fw_names.index("{{atomate.common.firetasks.glue_tasks.DeleteFiles}}")
self.assertEqual(list(fw.tasks[clean_idx].get("files")), ["WAVECAR*"])
def wf_scan_opt(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", {})
half_kpts = c.get("HALF_KPOINTS_FIRST_RELAX", HALF_KPOINTS_FIRST_RELAX)
ediffg = user_incar_settings.get("EDIFFG", -0.05)
wf = get_wf(
structure,
"optimize_only.yaml",
vis=MVLScanRelaxSet(
structure, user_incar_settings=user_incar_settings),
common_params={
"vasp_cmd": vasp_cmd,
"db_file": db_file
})
wf = use_custodian(
wf,
custodian_params={
"ediffg": ediffg,
"max_force_threshold": 0,
"half_kpts_first_relax": half_kpts,
"job_type": "metagga_opt_run",
"db_file": db_file,
"vasp_cmd": vasp_cmd
})
wf = add_common_powerups(wf, c)
if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
wf = add_wf_metadata(wf, structure)
if c.get("REMOVE_WAVECAR", REMOVE_WAVECAR):
wf = clean_up_files(wf)
return wf