def test_potcar_stringlist_er(file_path):
"""
Test the potcar function
to_stringlist for Erbium
"""
path = file_path('/Er/POTCAR')
potcar = Potcar(path)
with open(path, "r") as file:
potcar_generated_lines = potcar.to_stringlist()
for index, line in enumerate(file):
assert line.strip() == potcar_generated_lines[index].strip()
def test_potcar_stringlist_si_lda(file_path):
"""
Test the potcar function
to_stringlist for Silicium. The
potcar uses LDA approximation.
"""
path = file_path('/Si/POTCAR_LDA')
potcar = Potcar(path)
with open(path, "r") as file:
potcar_generated_lines = potcar.to_stringlist()
for index, line in enumerate(file):
assert line.strip() == potcar_generated_lines[index].strip()
def get_potential_class(
self,
filename: str = "POTCAR",
base_path: str = None,
) -> Potcar:
"""
Args:
filename (str): Name of the POTCAR file.
base_path (str): Path to the folder where the file is located.
Returns:
Potcar: class to the potential file
"""
if base_path:
filename = os.path.join(base_path, filename)
return Potcar(filename)
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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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"
