def test_bandgap_check_Vasp(self):
# add the workflow
structure = self.struct_si
# instructs to use db_file set by FWorker, see env_chk
my_wf = get_wf(structure,
"bandstructure.yaml",
vis=MPRelaxSet(structure, force_gamma=True),
common_params={
"vasp_cmd": VASP_CMD,
"db_file": ">>db_file<<"
})
if not VASP_CMD:
my_wf = use_fake_vasp(my_wf, ref_dirs_si)
else:
my_wf = use_custodian(my_wf)
my_wf = add_namefile(my_wf) # add a slug of fw-name to output files
my_wf = add_bandgap_check(my_wf,
check_bandgap_params={"max_gap": 0.1},
fw_name_constraint="structure optimization")
self.lp.add_wf(my_wf)
# run the workflow
# set the db_file variable
rapidfire(self.lp, fworker=_fworker)
# structure optimization should be completed
self.assertEqual(
self.lp.fireworks.find_one({"name": "Si-structure optimization"},
{"state": 1})["state"], "COMPLETED")
self.assertEqual(
self.lp.fireworks.find_one({"name": "Si-static"},
{"state": 1})["state"], "DEFUSED")
def test_bandgap_check_Vasp(self):
# add the workflow
structure = self.struct_si
# instructs to use db_file set by FWorker, see env_chk
my_wf = get_wf(structure, "bandstructure.yaml",
vis=MPRelaxSet(structure, force_gamma=True),
common_params={"vasp_cmd": VASP_CMD,
"db_file": ">>db_file<<"})
if not VASP_CMD:
my_wf = use_fake_vasp(my_wf, ref_dirs_si)
else:
my_wf = use_custodian(my_wf)
my_wf = add_namefile(my_wf) # add a slug of fw-name to output files
my_wf = add_bandgap_check(my_wf, check_bandgap_params={"max_gap": 0.1}, fw_name_constraint="structure optimization")
self.lp.add_wf(my_wf)
# run the workflow
# set the db_file variable
rapidfire(self.lp, fworker=FWorker(env={"db_file": os.path.join(db_dir, "db.json")}))
# structure optimization should be completed
self.assertEqual(self.lp.fireworks.find_one(
{"name": "Si-structure optimization"}, {"state": 1})["state"],
"COMPLETED")
self.assertEqual(self.lp.fireworks.find_one(
{"name": "Si-static"}, {"state": 1})["state"],
"DEFUSED")