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test_getCoordination.py
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import unittest
from getcoordination import getcoordination, get_mode_specie_sites, get_mean_specie_sites
from pymatgen import Structure
class Testgetcoordination(unittest.TestCase):
def test_Al(self):
self.assertEqual(get_mean_specie_sites(
getcoordination(Structure.from_file('test_structures/Al_mp-134_conventional_standard.cif'))), {'Al': 12})
def test_Cu(self):
self.assertEqual(get_mean_specie_sites(
getcoordination(Structure.from_file('test_structures/Cu_mp-30_conventional_standard.cif'))), {'Cu': 12})
def test_Li(self):
self.assertEqual(get_mode_specie_sites(
getcoordination(Structure.from_file('test_structures/Li_mp-135_conventional_standard.cif'))), {'Li': 8})
def test_Mg(self):
self.assertEqual(get_mode_specie_sites(
getcoordination(Structure.from_file('test_structures/Mg_mp-153_conventional_standard.cif'))), {'Mg': 12})
def test_Zn(self):
self.assertEqual(get_mode_specie_sites(
getcoordination(Structure.from_file('test_structures/Zn_mp-79_conventional_standard.cif'))), {'Zn': 6})
def test_Zr(self):
self.assertEqual(get_mode_specie_sites(
getcoordination(Structure.from_file('test_structures/Zr_mp-131_conventional_standard.cif'))), {'Zr': 12})
def test_Li2O(self):
self.assertEqual(get_mean_specie_sites(
getcoordination(Structure.from_file('test_structures/Li2O_mp-1960_conventional_standard.cif'))),
{'Li': 4, 'O': 8})
def test_PbTe(self):
self.assertEqual(get_mode_specie_sites(
getcoordination(Structure.from_file('test_structures/TePb_mp-19717_conventional_standard.cif'))),
{'Pb': 6, 'Te': 6})
def test_ZnSb(self):
self.assertEqual(get_mode_specie_sites(
getcoordination(Structure.from_file('test_structures/ZnSb_mp-753_conventional_standard.cif'))),
{'Zn': 4, 'Sb': 4})
def test_ZnS(self):
self.assertEqual(get_mode_specie_sites(
getcoordination(Structure.from_file('test_structures/ZnS_mp-10695_conventional_standard.cif'))),
{'Zn': 4, 'S': 4})
def test_CsCl(self):
self.assertEqual(get_mode_specie_sites(
getcoordination(Structure.from_file('test_structures/CsCl_mp-22865_conventional_standard.cif'))),
{'Cs': 8, 'Cl': 8})
def test_CoSb3(self):
self.assertEqual(get_mode_specie_sites(
getcoordination(Structure.from_file('test_structures/CoSb3_mp-1317_conventional_standard.cif'))),
{'Co': 6, 'Sb': 4})
def test_Co2NiGa(self):
self.assertEqual(get_mean_specie_sites(
getcoordination(Structure.from_file('test_structures/GaCo2Ni_mp-20551_conventional_standard.cif'))),
{'Co': 12, 'Ga': 12, 'Ni': 12})
def test_Zn8Cu5(self):
self.assertEqual(get_mode_specie_sites(
getcoordination(Structure.from_file('test_structures/Zn8Cu5_mp-1368_conventional_standard.cif'))),
{'Zn': 8, 'Cu': 5})
def test_ZrNiSn(self):
self.assertEqual(get_mode_specie_sites(
getcoordination(Structure.from_file('test_structures/ZrNiSn_mp-924129_conventional_standard.cif'))),
{'Zr': 4, 'Ni': 8, 'Sn': 4})
def test_CaF2(self):
self.assertEqual(get_mode_specie_sites(
getcoordination(Structure.from_file('test_structures/CaF2_mp-2741_conventional_standard.cif'))),
{'Ca': 8, 'F': 4})
def test_Fe(self):
self.assertEqual(get_mode_specie_sites(
getcoordination(Structure.from_file('test_structures/Fe.cif'))), {'Fe': 8})
if __name__ == '__main__':
unittest.main()