def test_as_dict_and_from_dict(self):
file_name = os.path.join(test_dir, 'PARAMETERS')
tags = FeffTags.from_file(file_name)
d=tags.as_dict()
tags2 = FeffTags.from_dict(d)
self.assertEqual(tags, tags2,
"Parameters do not match to and from dict")
def test_as_dict_and_from_dict(self):
file_name = os.path.join(test_dir, 'PARAMETERS')
tags = FeffTags.from_file(file_name)
d = tags.as_dict()
tags2 = FeffTags.from_dict(d)
self.assertEqual(tags, tags2,
"Parameters do not match to and from dict")
def test_init(self):
filepath = os.path.join(test_dir, 'PARAMETERS')
parameters = FeffTags.from_file(filepath)
parameters["RPATH"] = 10
self.assertEqual(parameters["COREHOLE"], "Fsr",
"Failed to read PARAMETERS file")
self.assertEqual(parameters["LDOS"], [-30., 15., .1],
"Failed to read PARAMETERS file")
def test_init(self):
filepath = os.path.join(test_dir, 'PARAMETERS')
parameters = FeffTags.from_file(filepath)
parameters["RPATH"] = 10
self.assertEqual(parameters["COREHOLE"], "Fsr",
"Failed to read PARAMETERS file")
self.assertEqual(parameters["LDOS"], [-30., 15., .1],
"Failed to read PARAMETERS file")
def test_diff(self):
filepath1 = os.path.join(test_dir, 'PARAMETERS')
parameters1 = FeffTags.from_file(filepath1)
filepath2 = os.path.join(test_dir, 'PARAMETERS.2')
parameters2 = FeffTags.from_file(filepath2)
self.assertEqual(FeffTags(parameters1).diff(parameters2),
{'Different': {},
'Same': {'CONTROL': [1, 1, 1, 1, 1, 1],
'MPSE': [2],
'OPCONS': '',
'SCF': [6.0, 0, 30, .2, 1],
'EXCHANGE': [0, 0.0, 0.0, 2],
'S02': [0.0],
'COREHOLE': 'Fsr',
'FMS': [8.5, 0],
'XANES': [3.7, 0.04, 0.1],
'EDGE': 'K',
'PRINT': [1, 0, 0, 0, 0, 0],
'LDOS': [-30., 15., .1]}})
def test_diff(self):
filepath1 = os.path.join(test_dir, 'PARAMETERS')
parameters1 = FeffTags.from_file(filepath1)
filepath2 = os.path.join(test_dir, 'PARAMETERS.2')
parameters2 = FeffTags.from_file(filepath2)
self.assertEqual(FeffTags(parameters1).diff(parameters2),
{'Different': {},
'Same': {'CONTROL': [1, 1, 1, 1, 1, 1],
'MPSE': [2],
'OPCONS': '',
'SCF': [6.0, 0, 30, .2, 1],
'EXCHANGE': [0, 0.0, 0.0, 2],
'S02': [0.0],
'COREHOLE': 'Fsr',
'FMS': [8.5, 0],
'XANES': [3.7, 0.04, 0.1],
'EDGE': 'K',
'PRINT': [1, 0, 0, 0, 0, 0],
'LDOS': [-30., 15., .1]}})
def get_feff_tags(self, calc_type):
"""
Reads standard parameters for XANES or EXAFS calculation
from FeffInputSets.yaml file.
Args:
calc_type: At this time either 'XANES' or 'EXAFS' string is
supported for K shell excitation. In the future this will be
expanded to include other shells and material class
differentiation.
Returns:
FeffTags object
"""
if calc_type.upper() == "XANES":
fefftags = FeffTags(self.xanes_settings)
elif calc_type.upper() == "EXAFS":
fefftags = FeffTags(self.exafs_settings)
else:
raise ValueError(
"{} is not a valid calculation type".format(calc_type))
return fefftags