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)