def test_chemical_symbol():
"""
Test if the chemical symbol of the predetermined
will raises exception in the class construction.
"""
for element in PeriodicTable:
InputFile("pb", "ae", element.value, "", 1, 1, [])
def test_exchange_and_correlation_functional_spin():
"""
Test if the factor of correlation and exchange with
spin factor will raises exception in the class construction.
"""
exchange_correlation_types = [
"cas", "wis", "hls", "gls", "bhs", "pbs", "rps", "rvs", "bls"
]
for type_correlation in exchange_correlation_types:
InputFile(type_correlation, "ae", "Ge", "", 1, 1, [])
def test_exchange_and_correlation_functional_relativistic():
"""
Test if the factor of correlation and exchange with
relativistic factor will raises exception in the class construction.
"""
exchange_correlation_types = [
"car", "wir", "hlr", "glr", "bhr", "pbr", "rpr", "rvr", "blr"
]
for type_correlation in exchange_correlation_types:
InputFile(type_correlation, "ae", "Ge", "", 1, 1, [])
def test_exchange_and_correlation_functional():
"""
Test if the factor of correlation and exchange
will raises exception in the class construction.
"""
exchange_correlation_types = [
"ca", "wi", "hl", "gl", "bh", "pb", "rp", "rv", "bl"
]
for type_correlation in exchange_correlation_types:
InputFile(type_correlation, "ae", "Ge", "", 1, 1, [])
def test_pass_wrong_chemical_symbol():
"""
Pass wrong chemical symbol and
expect to fail
"""
InputFile('pb', 'ae', 'Ss', "", 1, 1, [])
def test_pass_wrong_calculation_code():
"""
Pass wrong calculation code and
expect to fail
"""
InputFile('pb', 'ee', 'Ge', "", 1, 1, [])
def test_pass_wrong_exchange_functional():
"""
Pass wrong correlation and exchange functional and
expect to fail
"""
InputFile('sd', 'ae', 'Ge', "", 1, 1, [])