def test_as_dict_and_from_dict(self):
file_name = os.path.join(test_dir, 'HEADER')
header = Header.from_file(file_name)
struct = header.struct
pot = FeffPot(struct, 'O')
d=pot.as_dict()
pot2 = FeffPot.from_dict(d)
self.assertEqual(str(pot), str(pot2),
"FeffPot to and from dict does not match")
def test_as_dict_and_from_dict(self):
file_name = os.path.join(test_dir, 'HEADER')
header = Header.from_file(file_name)
struct = header.struct
pot = FeffPot(struct, 'O')
d = pot.as_dict()
pot2 = FeffPot.from_dict(d)
self.assertEqual(str(pot), str(pot2),
"FeffPot to and from dict does not match")
def get_feff_pot(self, structure, central_atom):
"""
Creates string representation of potentials used in POTENTIAL file and
feff.inp.
Args:
structure:
structure object
central_atom:
symbol for absorbing atom
Returns:
string representation of potential indicies, etc. used in POTENTIAL
file.
"""
pot = FeffPot(structure, central_atom)
return pot.get_string()
def get_feff_pot(self, structure, central_atom):
"""
Creates string representation of potentials used in POTENTIAL file and
feff.inp.
Args:
structure: pymatgen structure object
central_atom: atom symbol string for absorbing atom
Returns:
FeffPot object
"""
return FeffPot(structure, central_atom)
def test_init(self):
filepath = os.path.join(test_dir, 'POTENTIALS')
feffpot = FeffPot.pot_string_from_file(filepath)
d, dr = FeffPot.pot_dict_from_string(feffpot)
self.assertEqual(d['Co'], 1, "Wrong symbols read in for FeffPot")
def test_init(self):
filepath = os.path.join(test_dir, 'POTENTIALS')
feffpot = FeffPot.pot_string_from_file(filepath)
d, dr = FeffPot.pot_dict_from_string(feffpot)
self.assertEqual(d['Co'], 1, "Wrong symbols read in for FeffPot")
def test_get_feffPot(self):
POT = str(FeffInputSet.get_feff_pot(x, structure, central_atom))
d, dr = FeffPot.pot_dict_from_string(POT)
self.assertEqual(d['Co'], 1, "Wrong symbols read in for FeffPot")
def test_get_feffPot(self):
POT = str(FeffInputSet.get_feff_pot(x, structure, central_atom))
d, dr = FeffPot.pot_dict_from_string(POT)
self.assertEqual(d['Co'], 1, "Wrong symbols read in for FeffPot")