def test_potcar_xe(file_path): """ Test the potcar parser for Xenon """ path = file_path('/Xe/POTCAR') potcar = Potcar(path) assert potcar.get_name() == "POTCAR" assert potcar.psctr_parameters[-1].strip() == "local part" assert potcar.psctr_parameters[3].strip() == "PAW_PBE Xe 21Sep2222" assert np.isclose(potcar.get_maximum_module_wave_vector(), 3.3220323033312) assert np.isclose(potcar.get_potential_fourier_transform()[0], 1.11111111) assert np.isclose(potcar.get_potential_fourier_transform()[-1], 4.44424424) assert potcar.last_lines[0].strip() == "gradient corrections used for XC" assert potcar.last_lines[-1].strip() == "End of Dataset"
def test_potcar_lda_si(file_path): """ Test the potcar using LDA for silicium """ path = file_path('/Si/POTCAR_LDA') potcar = Potcar(path) assert potcar.get_name() == "POTCAR" assert potcar.psctr_parameters[-1].strip() == "local part" assert potcar.psctr_parameters[3].strip() == "PAW Si 04Apr4222" assert np.isclose(potcar.get_maximum_module_wave_vector(), 31.2131311111111) assert np.isclose(potcar.get_potential_fourier_transform()[0], 2.22222222) assert np.isclose(potcar.get_potential_fourier_transform()[-1], 3.33333333) assert potcar.last_lines[0].strip() == "core charge-density (partial)" assert potcar.last_lines[-1].strip() == "End of Dataset"
def test_potcar_w(file_path): """ Test the potcar parser for Tungsten """ path = file_path('/W/POTCAR') potcar = Potcar(path) assert potcar.get_name() == "POTCAR" assert potcar.psctr_parameters[-1].strip() == "local part" assert potcar.psctr_parameters[3].strip() == "PAW_PBE W 41Apr4444" assert np.isclose(potcar.get_maximum_module_wave_vector(), 42.4444422222444) assert np.isclose(potcar.get_potential_fourier_transform()[0], 4.44444444) assert np.isclose(potcar.get_potential_fourier_transform()[-1], 4.44444444) assert potcar.last_lines[0].strip() == "gradient corrections used for XC" assert potcar.last_lines[-1].strip() == "End of Dataset"
def test_potcar_tc(file_path): """ Test the potcar parser for Technetium """ path = file_path('/Tc/POTCAR') potcar = Potcar(path) assert potcar.get_name() == "POTCAR" assert potcar.psctr_parameters[-1].strip() == "local part" assert potcar.psctr_parameters[3].strip() == "PAW_PBE Tc 10Feb0114" assert np.isclose(potcar.get_maximum_module_wave_vector(), 11.1111111111111) assert np.isclose(potcar.get_potential_fourier_transform()[0], 2.22222222) assert np.isclose(potcar.get_potential_fourier_transform()[-1], 1.41121414) assert potcar.last_lines[0].strip() == "gradient corrections used for XC" assert potcar.last_lines[-1].strip() == "End of Dataset"
def test_potcar_v(file_path): """ Test the potcar parser for Vanadium """ path = file_path('/V/POTCAR') potcar = Potcar(path) assert potcar.get_name() == "POTCAR" assert potcar.psctr_parameters[-1].strip() == "local part" assert potcar.psctr_parameters[3].strip() == "PAW_PBE V 11Apr3113" assert np.isclose(potcar.get_maximum_module_wave_vector(), 33.3331333111131) assert np.isclose(potcar.get_potential_fourier_transform()[0], 1.11111111) assert np.isclose(potcar.get_potential_fourier_transform()[-1], 2.22444222) assert potcar.last_lines[0].strip() == "gradient corrections used for XC" assert potcar.last_lines[-1].strip() == "End of Dataset"
def test_potcar_ga(file_path): """ Test the potcar parser for Gallium """ path = file_path('/Ga/POTCAR') potcar = Potcar(path) assert potcar.get_name() == "POTCAR" assert potcar.psctr_parameters[-1].strip() == "local part" assert potcar.psctr_parameters[3].strip() == "PAW_PBE Ga 33Apr3333" assert np.isclose(potcar.get_maximum_module_wave_vector(), 22.3000320300002) assert np.isclose(potcar.get_potential_fourier_transform()[0], 4.44444444) assert np.isclose(potcar.get_potential_fourier_transform()[-1], 2.22222224) assert potcar.last_lines[0].strip() == "gradient corrections used for XC" assert potcar.last_lines[-1].strip() == "End of Dataset"
def test_potcar_sn(file_path): """ Test the potcar parser for Tin """ path = file_path('/Sn/POTCAR') potcar = Potcar(path) assert potcar.get_name() == "POTCAR" assert potcar.psctr_parameters[-1].strip() == "local part" assert potcar.psctr_parameters[3].strip() == "PAW_PBE Sn 13Apr3113" assert np.isclose(potcar.get_maximum_module_wave_vector(), 44.4444234442442) assert np.isclose(potcar.get_potential_fourier_transform()[0], 1.11111111) assert np.isclose(potcar.get_potential_fourier_transform()[-1], 1.41441111) assert potcar.last_lines[0].strip() == "gradient corrections used for XC" assert potcar.last_lines[-1].strip() == "End of Dataset"
def test_potcar_c(file_path): """ Test the potcar parser for Carbon """ path = file_path('/C/POTCAR') potcar = Potcar(path) assert potcar.get_name() == "POTCAR" assert potcar.psctr_parameters[-1].strip() == "local part" assert potcar.psctr_parameters[3].strip() == "PAW_PBE C 41Apr1441" assert np.isclose(potcar.get_maximum_module_wave_vector(), 232.232322323323) assert np.isclose(potcar.get_potential_fourier_transform()[0], 4.44444444) assert np.isclose(potcar.get_potential_fourier_transform()[-1], 2.22222222) assert potcar.last_lines[0].strip() == "gradient corrections used for XC" assert potcar.last_lines[-1].strip() == "End of Dataset"
def test_potcar_ne(file_path): """ Test the potcar parser for Neon """ path = file_path('/Ne/POTCAR') potcar = Potcar(path) assert potcar.get_name() == "POTCAR" assert potcar.psctr_parameters[-1].strip() == "local part" assert potcar.psctr_parameters[3].strip() == "PAW_PBE Ne 43Jan2443" assert np.isclose(potcar.get_maximum_module_wave_vector(), 220.424220000201) assert np.isclose(potcar.get_potential_fourier_transform()[0], 3.33333333) assert np.isclose(potcar.get_potential_fourier_transform()[-1], 4.44444444) assert potcar.last_lines[0].strip() == "gradient corrections used for XC" assert potcar.last_lines[-1].strip() == "End of Dataset"
def test_potcar_ir(file_path): """ Test the potcar parser for Iridium """ path = file_path('/Ir/POTCAR') potcar = Potcar(path) assert potcar.get_name() == "POTCAR" assert potcar.psctr_parameters[-1].strip() == "local part" assert potcar.psctr_parameters[3].strip() == "PAW_PBE Ir 13Sep1111" assert np.isclose(potcar.get_maximum_module_wave_vector(), 32.3233333333332) assert np.isclose(potcar.get_potential_fourier_transform()[0], 4.44444444) assert np.isclose(potcar.get_potential_fourier_transform()[-1], 4.41114111) assert potcar.last_lines[0].strip() == "gradient corrections used for XC" assert potcar.last_lines[-1].strip() == "End of Dataset"
def test_potcar_mo(file_path): """ Test the potcar parser for Molybdenum """ path = file_path('/Mo/POTCAR') potcar = Potcar(path) assert potcar.get_name() == "POTCAR" assert potcar.psctr_parameters[-1].strip() == "local part" assert potcar.psctr_parameters[3].strip() == "PAW_PBE Mo 33Apr1331" assert np.isclose(potcar.get_maximum_module_wave_vector(), 22.2220200222202) assert np.isclose(potcar.get_potential_fourier_transform()[0], 2.22222222) assert np.isclose(potcar.get_potential_fourier_transform()[-1], 1.11111111) assert potcar.last_lines[0].strip() == "gradient corrections used for XC" assert potcar.last_lines[-1].strip() == "End of Dataset"
def test_potcar_mg(file_path): """ Test the potcar parser for Magnesium """ path = file_path('/Mg/POTCAR') potcar = Potcar(path) assert potcar.get_name() == "POTCAR" assert potcar.psctr_parameters[-1].strip() == "local part" assert potcar.psctr_parameters[3].strip() == "PAW_PBE Mg 11Apr1112" assert np.isclose(potcar.get_maximum_module_wave_vector(), 43.3004443404304) assert np.isclose(potcar.get_potential_fourier_transform()[0], 1.11111311) assert np.isclose(potcar.get_potential_fourier_transform()[-1], 3.33333332) assert potcar.last_lines[0].strip() == "gradient corrections used for XC" assert potcar.last_lines[-1].strip() == "End of Dataset"
def test_potcar_he(file_path): """ Test the potcar parser for Helium """ path = file_path('/He/POTCAR') potcar = Potcar(path) assert potcar.get_name() == "POTCAR" assert potcar.psctr_parameters[-1].strip() == "local part" assert potcar.psctr_parameters[3].strip() == "PAW_PBE He 33Jan4334" assert np.isclose(potcar.get_maximum_module_wave_vector(), 022.224440022024) assert np.isclose(potcar.get_potential_fourier_transform()[0], 3.33333333) assert np.isclose(potcar.get_potential_fourier_transform()[-1], 4.44444444) assert potcar.last_lines[0].strip() == "gradient corrections used for XC" assert potcar.last_lines[-1].strip() == "End of Dataset"
def test_potcar_h(file_path): """ Test the potcar parser for Hydrogen """ path = file_path('/H/POTCAR') potcar = Potcar(path) assert potcar.get_name() == "POTCAR" assert potcar.psctr_parameters[-1].strip() == "local part" assert potcar.psctr_parameters[3].strip() == "PAW_PBE H 33Jun3333" assert np.isclose(potcar.get_maximum_module_wave_vector(), 121.120000122110) assert np.isclose(potcar.get_potential_fourier_transform()[0], 3.33333333) assert np.isclose(potcar.get_potential_fourier_transform()[-1], 4.44444444) assert potcar.last_lines[0].strip() == "gradient corrections used for XC" assert potcar.last_lines[-1].strip() == "End of Dataset"
def test_potcar_ag(file_path): """ Test the potcar parser for Silver """ path = file_path('/Ag/POTCAR') potcar = Potcar(path) assert potcar.get_name() == "POTCAR" assert potcar.psctr_parameters[-1].strip() == "local part" assert potcar.psctr_parameters[3].strip() == "PAW_PBE Ag 34Apr4331" assert np.isclose(potcar.get_maximum_module_wave_vector(), 20.0022020200042) assert np.isclose(potcar.get_potential_fourier_transform()[0], 4.44444444) assert np.isclose(potcar.get_potential_fourier_transform()[-1], 3.33333333) assert potcar.last_lines[0].strip() == "gradient corrections used for XC" assert potcar.last_lines[-1].strip() == "End of Dataset"
def test_potcar_ru(file_path): """ Test the potcar parser for Ruthenium """ path = file_path('/Ru/POTCAR') potcar = Potcar(path) assert potcar.get_name() == "POTCAR" assert potcar.psctr_parameters[-1].strip() == "local part" assert potcar.psctr_parameters[3].strip() == "PAW_PBE Ru 31Feb0334" assert np.isclose(potcar.get_maximum_module_wave_vector(), 14.4341134441414) assert np.isclose(potcar.get_potential_fourier_transform()[0], 3.33333333) assert np.isclose(potcar.get_potential_fourier_transform()[-1], 4.44444444) assert potcar.last_lines[0].strip() == "gradient corrections used for XC" assert potcar.last_lines[-1].strip() == "End of Dataset"
def test_potcar_er(file_path): """ Test the potcar parser for Erbium """ path = file_path('/Er/POTCAR') potcar = Potcar(path) assert potcar.get_name() == "POTCAR" assert potcar.psctr_parameters[-1].strip() == "local part" assert potcar.psctr_parameters[3].strip() == "PAW_PBE Er 31Sep4331" assert np.isclose(potcar.get_maximum_module_wave_vector(), 23.0323023432223) assert np.isclose(potcar.get_potential_fourier_transform()[0], 2.22222222) assert np.isclose(potcar.get_potential_fourier_transform()[-1], 3.33333333) assert potcar.last_lines[0].strip() == "gradient corrections used for XC" assert potcar.last_lines[-1].strip() == "End of Dataset"
def test_potcar_f(file_path): """ Test the potcar parser for Fluorine """ path = file_path('/F/POTCAR') potcar = Potcar(path) assert potcar.get_name() == "POTCAR" assert potcar.psctr_parameters[-1].strip() == "local part" assert potcar.psctr_parameters[3].strip() == "PAW_PBE F 11Apr1111" assert np.isclose(potcar.get_maximum_module_wave_vector(), 144.114114424213) assert np.isclose(potcar.get_potential_fourier_transform()[0], 3.34333333) assert np.isclose(potcar.get_potential_fourier_transform()[-1], 1.11111111) assert potcar.last_lines[0].strip() == "gradient corrections used for XC" assert potcar.last_lines[-1].strip() == "End of Dataset"