def test_eels_wflow_abatom_by_symbol(self):
wf_prim =get_wf_eels("O", self.structure, spectrum_type="ELNES",
edge="L1", user_tag_settings=self.user_tag_settings, use_primitive=True)
wf = get_wf_eels("O", self.structure, spectrum_type="ELNES",
edge="L1", user_tag_settings=self.user_tag_settings, use_primitive=False)
self.assertEqual(len(wf_prim.as_dict()["fws"]), 1)
self.assertEqual(len(wf.as_dict()["fws"]), 2)
def test_elnes_vs_exelfs(self):
wf_elnes = get_wf_eels(self.absorbing_atom, self.structure, spectrum_type="ELNES",
edge="L1", user_tag_settings=self.user_tag_settings, use_primitive=True)
wf_exelfs = get_wf_eels(self.absorbing_atom, self.structure, spectrum_type="EXELFS",
edge="L1", user_tag_settings=self.user_tag_settings, use_primitive=True)
self.assertEqual(wf_elnes.as_dict()["fws"][0]["spec"]['_tasks'][0]['feff_input_set']['@class'],
'MPELNESSet')
self.assertEqual(wf_exelfs.as_dict()["fws"][0]["spec"]['_tasks'][0]['feff_input_set']['@class'],
'MPEXELFSSet')
def test_eels_wflow_abatom_by_idx(self):
# for the sake of test just copy xmu to eels
feff_bin = "cp ../../reference_files/xmu.dat eels.dat"
wf = get_wf_eels(self.absorbing_atom, self.structure, spectrum_type="ELNES",
edge="L1", user_tag_settings=self.user_tag_settings, use_primitive=False,
feff_cmd=feff_bin, db_file=">>db_file<<")
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": "ELNES"})
self._check_run(d)
