from jarvis.ai.descriptors.cfid import CFID
from jarvis.ai.descriptors.coulomb import coulomb_matrix
from jarvis.core.atoms import Atoms
[docs]def test_desc():
box = [[2.715, 2.715, 0], [0, 2.715, 2.715], [2.715, 0, 2.715]]
coords = [[0, 0, 0], [0.25, 0.2, 0.25]]
elements = ["Si", "Si"]
Si = Atoms(lattice_mat=box, coords=coords, elements=elements)
cfid = CFID(Si)
names = cfid.get_comp_descp(print_names=True)
values = cfid.get_comp_descp().tolist()
cfid_values = [
3490.3,
3173.5021,
6.680000000000001,
-16.0255,
0.0,
19.933819999999997,
3.0,
338.71113,
0.03333333333333333,
-1682.0,
6.083000000000001,
2.5384,
63.28,
0.0,
-145.0,
11.246666666666666,
3.2359999999999998,
3185.06,
0.0,
55.9,
150.0,
55.9,
0.0,
0.0,
0.0,
55.9,
55.9,
150.0,
1685.664,
1.8381,
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13.15168,
0.29024514429153836,
-4.43,
13.4865,
13.4865,
13.4865,
37.522228,
29.421499999999998,
148.664,
0.039166117747592176,
0.22000000000000003,
4.0,
45.0787904,
337.4,
24.01911969727146,
60.06658240017091,
-1537.0,
2.0,
10.96,
2.19079864568811,
1687.0,
1.6021,
33.085499999999996,
25.532272727272726,
0.4564545454545454,
10.507,
8.15168,
3174.9,
148.9,
3.1516800000000007,
2.6216800000000005,
-1.3979,
98.30926080000002,
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1486.0,
6.630000000000001,
149.4979,
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178.0855,
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0.003278008298755187,
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0.0,
0.14789999999999992,
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-4.1690586,
155.312815,
1695.15168,
36.23718,
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40.1455,
0.0,
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5.53,
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2.09,
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0.00015824141191301606,
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3.90832,
0.773,
285.0,
10.16,
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1.1,
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1855.7,
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0.002569076583674756,
28.0855,
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150.0,
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# print (values,len(values))
cfid_names = [
"bp_mult_atom_rad",
"hfus_add_bp",
"elec_aff_mult_voro_coord",
"mol_vol_subs_atom_mass",
"is_halogen",
"atom_mass_subs_first_ion_en",
"row",
"mol_vol_mult_atom_mass",
"voro_coord_divi_therm_cond",
"voro_coord_subs_mp",
"polzbl_mult_atom_rad",
"elec_aff_mult_X",
"GV",
"nfunfill",
"voro_coord_subs_therm_cond",
"mp_divi_therm_cond",
"elec_aff_add_X",
"mol_vol_add_bp",
"C-9",
"C-8",
"C-7",
"C-6",
"C-5",
"C-4",
"C-3",
"C-2",
"C-1",
"C-0",
"mp_subs_elec_aff",
"hfus_add_elec_aff",
"elec_aff_subs_first_ion_en",
"therm_cond_subs_mol_vol",
"X_subs_mol_vol",
"first_ion_en_subs_hfus",
"first_ion_en_add_voro_coord",
"first_ion_en_divi_atom_mass",
"atom_rad_subs_polzbl",
"me1",
"me3",
"me2",
"elec_aff_mult_atom_mass",
"elec_aff_add_atom_mass",
"therm_cond_subs_elec_aff",
"atom_rad_divi_atom_mass",
"atom_rad_divi_voro_coord",
"max_oxid_s",
"polzbl_mult_first_ion_en",
"mp_divi_voro_coord",
"mol_vol_divi_hfus",
"mp_divi_atom_mass",
"therm_cond_subs_mp",
"npvalence",
"mol_vol_subs_atom_rad",
"atom_rad_divi_hfus",
"mp",
"hfus_add_atom_rad",
"atom_mass_add_voro_coord",
"atom_mass_divi_atom_rad",
"hfus_divi_atom_rad",
"polzbl_mult_X",
"first_ion_en",
"bp_add_X",
"therm_cond_subs_atom_rad",
"first_ion_en_subs_voro_coord",
"first_ion_en_subs_polzbl",
"hfus_subs_X",
"first_ion_en_mult_mol_vol",
"first_ion_en_mult_mp",
"bp_mult_atom_mass",
"bp_subs_mp",
"polzbl_add_atom_rad",
"therm_cond_subs_hfus",
"mol_vol_add_mp",
"first_ion_en_subs_elec_aff",
"atom_mass_add_therm_cond",
"atom_mass_divi_therm_cond",
"first_ion_en_divi_mol_vol",
"polzbl_divi_mp",
"elec_aff_subs_therm_cond",
"ndunfill",
"op_eg",
"atom_mass_subs_mp",
"mol_vol_subs_voro_coord",
"jv_enp",
"polzbl_mult_atom_mass",
"first_ion_en_add_mp",
"first_ion_en_add_atom_mass",
"mol_vol_mult_bp",
"mol_vol_add_atom_mass",
"nfvalence",
"hfus_subs_voro_coord",
"voro_coord_divi_mol_vol",
"hfus_mult_first_ion_en",
"mp_mult_atom_mass",
"polzbl",
"therm_cond_subs_first_ion_en",
"mol_vol_subs_elec_aff",
"therm_cond_divi_atom_rad",
"first_ion_en_subs_atom_mass",
"atom_rad_mult_X",
"mp_subs_mol_vol",
"hfus_divi_bp",
"mol_vol_subs_therm_cond",
"mol_vol_subs_first_ion_en",
"oq_bg",
"therm_cond_mult_X",
"mol_vol_subs_X",
"elec_aff_subs_X",
"atom_rad",
"bp_subs_elec_aff",
"polzbl_divi_first_ion_en",
"mp_mult_atom_rad",
"polzbl_mult_mp",
"first_ion_en_divi_bp",
"atom_mass",
"bp_subs_therm_cond",
"bp_add_atom_mass",
"polzbl_divi_hfus",
"hfus_mult_atom_rad",
"first_ion_en_divi_voro_coord",
"mp_add_therm_cond",
"hfus_mult_atom_mass",
"hfus_divi_mol_vol",
"hfus_divi_polzbl",
"first_ion_en_divi_hfus",
"elec_aff_subs_atom_mass",
"hfus_mult_voro_coord",
"polzbl_subs_X",
"elec_aff_mult_therm_cond",
"atom_rad_subs_atom_mass",
"is_alkali",
"voro_coord_subs_atom_mass",
"mol_vol_mult_X",
"hfus_subs_mp",
"mol_vol_divi_atom_rad",
"atom_mass_subs_polzbl",
"atom_rad_divi_mol_vol",
"elec_aff_add_bp",
"C-13",
"C-12",
"C-11",
"C-10",
"C-17",
"C-16",
"C-15",
"C-14",
"hfus_divi_voro_coord",
"polzbl_subs_atom_mass",
"C-19",
"C-18",
"X_subs_atom_rad",
"X_subs_elec_aff",
"voro_coord",
"mp_add_atom_mass",
"elec_aff_add_mp",
"is_noble_gas",
"polzbl_add_bp",
"hfus_add_polzbl",
"X_subs_first_ion_en",
"mp_subs_first_ion_en",
"atom_rad_mult_voro_coord",
"mol_vol_subs_mp",
"atom_mass_divi_mp",
"voro_coord_subs_polzbl",
"bp_divi_first_ion_en",
"polzbl_add_mp",
"polzbl_add_therm_cond",
"hfus_subs_atom_rad",
"first_ion_en_divi_therm_cond",
"X_subs_atom_mass",
"mol_vol_subs_bp",
"polzbl_mult_therm_cond",
"bp_subs_voro_coord",
"e1",
"e3",
"e2",
"atom_rad_subs_X",
"X_add_voro_coord",
"mp_mult_voro_coord",
"mp_subs_atom_mass",
"mp_add_voro_coord",
"therm_cond_divi_hfus",
"bp_divi_atom_mass",
"first_ion_en_mult_X",
"hfus_mult_mol_vol",
"voro_coord_divi_bp",
"mol_vol_divi_voro_coord",
"atom_mass_divi_voro_coord",
"is_lanthanoid",
"mol_vol_divi_polzbl",
"atom_mass_subs_therm_cond",
"atom_rad_divi_therm_cond",
"atom_mass_divi_polzbl",
"bp_add_atom_rad",
"voro_coord_subs_hfus",
"polzbl_subs_bp",
"polzbl_divi_bp",
"elec_aff_mult_mp",
"ndvalence",
"atom_mass_divi_mol_vol",
"mp_divi_mol_vol",
"therm_cond_subs_voro_coord",
"atom_mass_subs_atom_rad",
"polzbl_divi_voro_coord",
"polzbl_subs_mp",
"polzbl_subs_therm_cond",
"KV",
"min_oxid_s",
"elec_aff_mult_atom_rad",
"therm_cond_subs_polzbl",
"voro_coord_subs_bp",
"bp_add_voro_coord",
"nsunfill",
"mp_mult_X",
"atom_mass_mult_atom_rad",
"first_ion_en_mult_voro_coord",
"elec_aff_subs_voro_coord",
"bp_divi_mp",
"atom_rad_subs_mol_vol",
"bp_subs_hfus",
"atom_rad_subs_first_ion_en",
"hfus_divi_mp",
"first_ion_en_subs_mp",
"mp_add_atom_rad",
"hfus_add_atom_mass",
"bp_subs_mol_vol",
"hfus_add_first_ion_en",
"bp_subs_atom_rad",
"bp_divi_atom_rad",
"C-26",
"atom_mass_subs_hfus",
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"adfa_124",
"adfa_125",
"adfa_126",
"adfa_127",
"adfa_128",
"adfa_129",
"adfa_130",
"adfa_131",
"adfa_132",
"adfa_133",
"adfa_134",
"adfa_135",
"adfa_136",
"adfa_137",
"adfa_138",
"adfa_139",
"adfa_140",
"adfa_141",
"adfa_142",
"adfa_143",
"adfa_144",
"adfa_145",
"adfa_146",
"adfa_147",
"adfa_148",
"adfa_149",
"adfa_150",
"adfa_151",
"adfa_152",
"adfa_153",
"adfa_154",
"adfa_155",
"adfa_156",
"adfa_157",
"adfa_158",
"adfa_159",
"adfa_160",
"adfa_161",
"adfa_162",
"adfa_163",
"adfa_164",
"adfa_165",
"adfa_166",
"adfa_167",
"adfa_168",
"adfa_169",
"adfa_170",
"adfa_171",
"adfa_172",
"adfa_173",
"adfa_174",
"adfa_175",
"adfa_176",
"adfa_177",
"adfa_178",
"adfb_0",
"adfb_1",
"adfb_2",
"adfb_3",
"adfb_4",
"adfb_5",
"adfb_6",
"adfb_7",
"adfb_8",
"adfb_9",
"adfb_10",
"adfb_11",
"adfb_12",
"adfb_13",
"adfb_14",
"adfb_15",
"adfb_16",
"adfb_17",
"adfb_18",
"adfb_19",
"adfb_20",
"adfb_21",
"adfb_22",
"adfb_23",
"adfb_24",
"adfb_25",
"adfb_26",
"adfb_27",
"adfb_28",
"adfb_29",
"adfb_30",
"adfb_31",
"adfb_32",
"adfb_33",
"adfb_34",
"adfb_35",
"adfb_36",
"adfb_37",
"adfb_38",
"adfb_39",
"adfb_40",
"adfb_41",
"adfb_42",
"adfb_43",
"adfb_44",
"adfb_45",
"adfb_46",
"adfb_47",
"adfb_48",
"adfb_49",
"adfb_50",
"adfb_51",
"adfb_52",
"adfb_53",
"adfb_54",
"adfb_55",
"adfb_56",
"adfb_57",
"adfb_58",
"adfb_59",
"adfb_60",
"adfb_61",
"adfb_62",
"adfb_63",
"adfb_64",
"adfb_65",
"adfb_66",
"adfb_67",
"adfb_68",
"adfb_69",
"adfb_70",
"adfb_71",
"adfb_72",
"adfb_73",
"adfb_74",
"adfb_75",
"adfb_76",
"adfb_77",
"adfb_78",
"adfb_79",
"adfb_80",
"adfb_81",
"adfb_82",
"adfb_83",
"adfb_84",
"adfb_85",
"adfb_86",
"adfb_87",
"adfb_88",
"adfb_89",
"adfb_90",
"adfb_91",
"adfb_92",
"adfb_93",
"adfb_94",
"adfb_95",
"adfb_96",
"adfb_97",
"adfb_98",
"adfb_99",
"adfb_100",
"adfb_101",
"adfb_102",
"adfb_103",
"adfb_104",
"adfb_105",
"adfb_106",
"adfb_107",
"adfb_108",
"adfb_109",
"adfb_110",
"adfb_111",
"adfb_112",
"adfb_113",
"adfb_114",
"adfb_115",
"adfb_116",
"adfb_117",
"adfb_118",
"adfb_119",
"adfb_120",
"adfb_121",
"adfb_122",
"adfb_123",
"adfb_124",
"adfb_125",
"adfb_126",
"adfb_127",
"adfb_128",
"adfb_129",
"adfb_130",
"adfb_131",
"adfb_132",
"adfb_133",
"adfb_134",
"adfb_135",
"adfb_136",
"adfb_137",
"adfb_138",
"adfb_139",
"adfb_140",
"adfb_141",
"adfb_142",
"adfb_143",
"adfb_144",
"adfb_145",
"adfb_146",
"adfb_147",
"adfb_148",
"adfb_149",
"adfb_150",
"adfb_151",
"adfb_152",
"adfb_153",
"adfb_154",
"adfb_155",
"adfb_156",
"adfb_157",
"adfb_158",
"adfb_159",
"adfb_160",
"adfb_161",
"adfb_162",
"adfb_163",
"adfb_164",
"adfb_165",
"adfb_166",
"adfb_167",
"adfb_168",
"adfb_169",
"adfb_170",
"adfb_171",
"adfb_172",
"adfb_173",
"adfb_174",
"adfb_175",
"adfb_176",
"adfb_177",
"adfb_178",
"ddf_0",
"ddf_1",
"ddf_2",
"ddf_3",
"ddf_4",
"ddf_5",
"ddf_6",
"ddf_7",
"ddf_8",
"ddf_9",
"ddf_10",
"ddf_11",
"ddf_12",
"ddf_13",
"ddf_14",
"ddf_15",
"ddf_16",
"ddf_17",
"ddf_18",
"ddf_19",
"ddf_20",
"ddf_21",
"ddf_22",
"ddf_23",
"ddf_24",
"ddf_25",
"ddf_26",
"ddf_27",
"ddf_28",
"ddf_29",
"ddf_30",
"ddf_31",
"ddf_32",
"ddf_33",
"ddf_34",
"ddf_35",
"ddf_36",
"ddf_37",
"ddf_38",
"ddf_39",
"ddf_40",
"ddf_41",
"ddf_42",
"ddf_43",
"ddf_44",
"ddf_45",
"ddf_46",
"ddf_47",
"ddf_48",
"ddf_49",
"ddf_50",
"ddf_51",
"ddf_52",
"ddf_53",
"ddf_54",
"ddf_55",
"ddf_56",
"ddf_57",
"ddf_58",
"ddf_59",
"ddf_60",
"ddf_61",
"ddf_62",
"ddf_63",
"ddf_64",
"ddf_65",
"ddf_66",
"ddf_67",
"ddf_68",
"ddf_69",
"ddf_70",
"ddf_71",
"ddf_72",
"ddf_73",
"ddf_74",
"ddf_75",
"ddf_76",
"ddf_77",
"ddf_78",
"ddf_79",
"ddf_80",
"ddf_81",
"ddf_82",
"ddf_83",
"ddf_84",
"ddf_85",
"ddf_86",
"ddf_87",
"ddf_88",
"ddf_89",
"ddf_90",
"ddf_91",
"ddf_92",
"ddf_93",
"ddf_94",
"ddf_95",
"ddf_96",
"ddf_97",
"ddf_98",
"ddf_99",
"ddf_100",
"ddf_101",
"ddf_102",
"ddf_103",
"ddf_104",
"ddf_105",
"ddf_106",
"ddf_107",
"ddf_108",
"ddf_109",
"ddf_110",
"ddf_111",
"ddf_112",
"ddf_113",
"ddf_114",
"ddf_115",
"ddf_116",
"ddf_117",
"ddf_118",
"ddf_119",
"ddf_120",
"ddf_121",
"ddf_122",
"ddf_123",
"ddf_124",
"ddf_125",
"ddf_126",
"ddf_127",
"ddf_128",
"ddf_129",
"ddf_130",
"ddf_131",
"ddf_132",
"ddf_133",
"ddf_134",
"ddf_135",
"ddf_136",
"ddf_137",
"ddf_138",
"ddf_139",
"ddf_140",
"ddf_141",
"ddf_142",
"ddf_143",
"ddf_144",
"ddf_145",
"ddf_146",
"ddf_147",
"ddf_148",
"ddf_149",
"ddf_150",
"ddf_151",
"ddf_152",
"ddf_153",
"ddf_154",
"ddf_155",
"ddf_156",
"ddf_157",
"ddf_158",
"ddf_159",
"ddf_160",
"ddf_161",
"ddf_162",
"ddf_163",
"ddf_164",
"ddf_165",
"ddf_166",
"ddf_167",
"ddf_168",
"ddf_169",
"ddf_170",
"ddf_171",
"ddf_172",
"ddf_173",
"ddf_174",
"ddf_175",
"ddf_176",
"ddf_177",
"ddf_178",
"nn_0",
"nn_1",
"nn_2",
"nn_3",
"nn_4",
"nn_5",
"nn_6",
"nn_7",
"nn_8",
"nn_9",
"nn_10",
"nn_11",
"nn_12",
"nn_13",
"nn_14",
"nn_15",
"nn_16",
"nn_17",
"nn_18",
"nn_19",
"nn_20",
"nn_21",
"nn_22",
"nn_23",
"nn_24",
"nn_25",
"nn_26",
"nn_27",
"nn_28",
"nn_29",
"nn_30",
"nn_31",
"nn_32",
"nn_33",
"nn_34",
"nn_35",
"nn_36",
"nn_37",
"nn_38",
"nn_39",
"nn_40",
"nn_41",
"nn_42",
"nn_43",
"nn_44",
"nn_45",
"nn_46",
"nn_47",
"nn_48",
"nn_49",
"nn_50",
"nn_51",
"nn_52",
"nn_53",
"nn_54",
"nn_55",
"nn_56",
"nn_57",
"nn_58",
"nn_59",
"nn_60",
"nn_61",
"nn_62",
"nn_63",
"nn_64",
"nn_65",
"nn_66",
"nn_67",
"nn_68",
"nn_69",
"nn_70",
"nn_71",
"nn_72",
"nn_73",
"nn_74",
"nn_75",
"nn_76",
"nn_77",
"nn_78",
"nn_79",
"nn_80",
"nn_81",
"nn_82",
"nn_83",
"nn_84",
"nn_85",
"nn_86",
"nn_87",
"nn_88",
"nn_89",
"nn_90",
"nn_91",
"nn_92",
"nn_93",
"nn_94",
"nn_95",
"nn_96",
"nn_97",
"nn_98",
"nn_99",
]
# for i,j,k,l in zip(names,cfid_names, [round(i,2) for i in values], [round(i,2) for i in cfid_values]):
# if k!=l:
# print ('kl',k,l)
assert (names, [round(i, 2) for i in values]) == (
cfid_names,
[round(i, 2) for i in cfid_values],
)
z = coulomb_matrix(Si)
assert len(z) == 100
assert round(z[0], 2) == round(281.62894609, 2)
# test_desc()