def test_small_system_EXAFS(self):
exafs_settings = MPEXAFSSet(self.absorbing_atom, self.structure)
self.assertFalse(exafs_settings.small_system)
self.assertTrue('RECIPROCAL' not in exafs_settings.tags)
user_tag_settings = {"RECIPROCAL": ""}
exafs_settings_2 = MPEXAFSSet(self.absorbing_atom,
self.structure,
nkpts=1000,
user_tag_settings=user_tag_settings)
self.assertFalse(exafs_settings_2.small_system)
self.assertTrue('RECIPROCAL' not in exafs_settings_2.tags)
def test_write_paths_task(self):
exafs = MPEXAFSSet(0, self.struct, edge="K", radius=10)
t = WriteEXAFSPaths(feff_input_set=exafs, paths=[[249, 0], [85, 0]])
paths = Paths(exafs.atoms, [[249, 0], [85, 0]])
paths.write_file("paths_ans.dat")
t.run_task({})
with open("paths_ans.dat") as ans, open("paths.dat") as tmp:
self.assertEqual(ans.readlines(), tmp.readlines())