def test_xas_wflow_abatom_by_symbol(self):
wf_prim = get_wf_xas("O", self.structure, spectrum_type="XANES", edge="K",
use_primitive=True, user_tag_settings=self.user_tag_settings)
wf = get_wf_xas("O", self.structure, spectrum_type="XANES", edge="K",
use_primitive=False, user_tag_settings=self.user_tag_settings)
self.assertEqual(len(wf_prim.as_dict()["fws"]), 1)
self.assertEqual(len(wf.as_dict()["fws"]), 2)
def test_xanes_vs_exafs(self):
wf_xanes = get_wf_xas(self.absorbing_atom, self.structure, spectrum_type="XANES", edge="K",
user_tag_settings=self.user_tag_settings)
wf_exafs = get_wf_xas(self.absorbing_atom, self.structure, spectrum_type="EXAFS", edge="K")
self.assertEqual(wf_xanes.as_dict()["fws"][0]["spec"]['_tasks'][0]['feff_input_set']['@class'],
'MPXANESSet')
self.assertEqual(wf_exafs.as_dict()["fws"][0]["spec"]['_tasks'][0]['feff_input_set']['@class'],
'MPEXAFSSet')
def test_xas_wflow_abatom_by_idx(self):
if not FEFF_CMD:
# fake run
feff_bin = "cp ../../reference_files/xmu.dat ."
else:
feff_bin = FEFF_CMD
wf = get_wf_xas(self.absorbing_atom, self.structure, spectrum_type="XANES", edge="K",
feff_cmd=feff_bin, db_file=">>db_file<<", use_primitive=False,
user_tag_settings=self.user_tag_settings)
self.assertEqual(len(wf.as_dict()["fws"]), 1)
self.lp.add_wf(wf)
# run
rapidfire(self.lp, fworker=FWorker(env={"db_file": os.path.join(db_dir, "db.json")}))
d = self._get_task_collection().find_one({"spectrum_type": "XANES"})
self._check_run(d)
