def test_eels_wflow_abatom_by_symbol(self):
wf_prim =get_wf_eels("O", self.structure, feff_input_set="ELNES",
edge="L1", user_tag_settings=self.user_tag_settings, use_primitive=True)
wf = get_wf_eels("O", self.structure, feff_input_set="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_eels_wflow_abatom_by_symbol(self):
wf_prim =get_wf_eels("O", self.structure, feff_input_set="ELNES",
edge="L1", user_tag_settings=self.user_tag_settings, use_primitive=True)
wf = get_wf_eels("O", self.structure, feff_input_set="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"]), 1)
def test_elnes_vs_exelfs(self):
wf_elnes = get_wf_eels(
self.absorbing_atom,
self.structure,
feff_input_set="ELNES",
edge="L1",
user_tag_settings=self.user_tag_settings,
use_primitive=True,
)
wf_exelfs = get_wf_eels(
self.absorbing_atom,
self.structure,
feff_input_set="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_elnes_vs_exelfs(self):
wf_elnes = get_wf_eels(self.absorbing_atom, self.structure, feff_input_set="ELNES",
edge="L1", user_tag_settings=self.user_tag_settings, use_primitive=True)
wf_exelfs = get_wf_eels(self.absorbing_atom, self.structure, feff_input_set="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
xmu_file_path = os.path.abspath(
os.path.join(module_dir, "../../test_files/xmu.dat"))
feff_bin = f"cp {xmu_file_path} eels.dat"
wf = get_wf_eels(
self.absorbing_atom,
self.structure,
feff_input_set="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)
def test_eels_wflow_abatom_by_idx(self):
# for the sake of test just copy xmu to eels
xmu_file_path = os.path.abspath(os.path.join(module_dir, "../../test_files/xmu.dat"))
feff_bin = "cp {} eels.dat".format(xmu_file_path)
wf = get_wf_eels(self.absorbing_atom, self.structure, feff_input_set="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)