def _single_lobster_db_insertion(self, fake=True):
structure = self.struct_mp
my_wf = get_wf_lobster_test_basis(
structure=structure,
c={
"vasp_cmd": VASP_CMD,
"DB_FILE": DB_FILE
},
user_kpoints_settings={"grid_density": 100},
delete_all_wavecars=False)
if fake:
my_wf = use_fake_vasp(my_wf, ref_dirs=refs_dirs_complex_vasp)
my_wf = use_fake_lobster(my_wf, ref_dirs=refs_dirs_complex_lobster)
else:
my_wf = use_custodian(my_wf)
self.lp.add_wf(my_wf)
# run the workflow
rapidfire(self.lp)
d = self.get_task_collection(coll_name="lobster").find_one(
filter={"basis_id": 1})
self._check_run(d, mode="lobsternormal")
wf = self.lp.get_wf_by_fw_id(1)
self.assertTrue(all([s == 'COMPLETED' for s in wf.fw_states.values()]))
def _single_vasp_lobster(self,
delete_wavecars=False,
user_supplied_basis=None,
fake=True):
# add the workflow
structure = self.struct_si
my_wf = get_wf_lobster(structure=structure,
c={
"vasp_cmd": VASP_CMD,
"DB_FILE": None
},
user_kpoints_settings={"grid_density": 100},
delete_all_wavecars=delete_wavecars,
user_supplied_basis=user_supplied_basis)
if fake:
my_wf = use_fake_vasp(my_wf, refs_dirs_si_vasp)
my_wf = use_fake_lobster(my_wf, refs_dirs_si_lobster)
else:
my_wf = use_custodian(my_wf)
self.lp.add_wf(my_wf)
# run the workflow
rapidfire(self.lp)
fw = self.lp.get_fw_by_id(fw_id=1)
with open(os.path.join(fw.launches[-1].launch_dir,
"task_lobster.json")) as f:
d = json.load(f)
self._check_run(d, mode="lobsternormal", database=False)
wf = self.lp.get_wf_by_fw_id(1)
self.assertTrue(all([s == 'COMPLETED' for s in wf.fw_states.values()]))
def _single_lobster_db_insertion(self,
delete_wavecars=False,
user_supplied_basis=None,
fake=True):
structure = self.struct_si
my_wf = get_wf_lobster(structure=structure,
c={
"vasp_cmd": VASP_CMD,
"DB_FILE": DB_FILE
},
user_kpoints_settings={"grid_density": 100},
delete_all_wavecars=delete_wavecars,
user_supplied_basis=user_supplied_basis,
additional_outputs=["ICOOPLIST.lobster"])
if fake:
my_wf = use_fake_vasp(my_wf, refs_dirs_si_vasp)
my_wf = use_fake_lobster(my_wf, refs_dirs_si_lobster)
else:
my_wf = use_custodian(my_wf)
self.lp.add_wf(my_wf)
# run the workflow
rapidfire(self.lp)
d = self.get_task_collection(coll_name="lobster").find_one()
if delete_wavecars:
self._check_run(d, mode="lobsternormal_delete_wavecars")
else:
self._check_run(d, mode="lobsternormal")
wf = self.lp.get_wf_by_fw_id(1)
self.assertTrue(all([s == 'COMPLETED' for s in wf.fw_states.values()]))