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_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())