def test_get_header(self):
comment = 'From cif file'
header = str(FeffInputSet.get_header(x, structure, 'CoO19128.cif',
comment))
self.maxDiff = 1000
self.assertEqual(FeffInputSetTest.header_string.splitlines(),
header.splitlines())
def test_get_header(self):
comment = 'From cif file'
header = str(
FeffInputSet.get_header(x, structure, 'CoO19128.cif', comment))
self.maxDiff = 1000
self.assertEqual(FeffInputSetTest.header_string.splitlines(),
header.splitlines())
def test_get_header(self):
comment = 'From cif file'
header = str(FeffInputSet.get_header(x, structure, 'CoO19128.cif',
comment))
ref = FeffInputSetTest.header_string.splitlines()
last4 = [" ".join(l.split()[2:]) for l in ref[-4:]]
for i, l in enumerate(header.splitlines()):
if i < 9:
self.assertEqual(l, ref[i])
else:
s = " ".join(l.split()[2:])
self.assertIn(s, last4)
def test_get_feff_atoms(self):
ATOMS = str(FeffInputSet.get_feff_atoms(x, structure, central_atom))
self.assertEqual(ATOMS.splitlines()[3].split()[4], central_atom,
"failed to create ATOMS string")
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_getfefftags(self):
tags = FeffInputSet.get_feff_tags(x, "XANES").as_dict()
self.assertEqual(tags['COREHOLE'], "FSR",
"Failed to generate PARAMETERS string")
import unittest
import os
from pymatgen.io.feffio_set import FeffInputSet
from pymatgen.io.feffio import FeffPot
from pymatgen.io.cifio import CifParser
test_dir = os.path.join(os.path.dirname(__file__), "..", "..", "..",
'test_files')
cif_file = 'CoO19128.cif'
central_atom = 'O'
cif_path = os.path.join(test_dir, cif_file)
r = CifParser(cif_path)
structure = r.get_structures()[0]
x = FeffInputSet("MaterialsProject")
class FeffInputSetTest(unittest.TestCase):
header_string = """* This FEFF.inp file generated by pymatgen
TITLE comment: From cif file
TITLE Source: CoO19128.cif
TITLE Structure Summary: Co2 O2
TITLE Reduced formula: CoO
TITLE space group: (P6_3mc), space number: (186)
TITLE abc: 3.297078 3.297078 5.254213
TITLE angles: 90.000000 90.000000 120.000000
TITLE sites: 4
* 1 Co 0.333334 0.666666 0.503676
* 2 Co 0.666667 0.333333 0.003676
def test_get_feff_atoms(self):
ATOMS = str(FeffInputSet.get_feff_atoms(x, structure, central_atom))
self.assertEqual(ATOMS.splitlines()[3].split()[4], central_atom,
"failed to create ATOMS string")
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_getfefftags(self):
tags = FeffInputSet.get_feff_tags(x, "XANES").as_dict()
self.assertEqual(tags['COREHOLE'], "FSR",
"Failed to generate PARAMETERS string")
def test_getfefftags(self):
tags = FeffInputSet.get_feff_tags(x, "XANES")
self.assertEqual(tags["COREHOLE"], "FSR",
"Failed to read PARAMETERS file")
def test_get_header(self):
header = FeffInputSet.get_header(x, structure, 'CoO19128')
self.maxDiff = 1000
self.assertEqual(FeffInputSetTest.header_string.splitlines(),
header.splitlines())
