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"""
Tests the utility LibXC functions.
"""
import pylibxc
def test_xc_version():
assert tuple(map(int, pylibxc.version.__version__.split('.'))) == pylibxc.util.xc_version()
def test_xc_string():
assert pylibxc.version.__version__ == pylibxc.util.xc_version_string()
def test_xc_functional_get_number():
assert 32 == pylibxc.util.xc_functional_get_number("XC_GGA_X_GAM")
assert 32 == pylibxc.util.xc_functional_get_number("gga_x_gam")
assert 32 == pylibxc.util.xc_functional_get_number("gga_x_gam".upper())
assert -1 == pylibxc.util.xc_functional_get_number("nothing")
def test_xc_functional_get_name():
assert "gga_x_gam" == pylibxc.util.xc_functional_get_name(32)
assert None is pylibxc.util.xc_functional_get_name(50000)
def test_xc_family_from_id():
assert (4, 3) == pylibxc.util.xc_family_from_id(72)
assert (0, 0) == pylibxc.util.xc_family_from_id(500000)
def test_xc_number_of_functionals():
assert pylibxc.util.xc_number_of_functionals() > 400
def test_xc_available_functional_numbers():
func_nums = pylibxc.util.xc_available_functional_numbers()
assert len(func_nums) == pylibxc.util.xc_number_of_functionals()
# Spot check some functionals
assert (1 in func_nums)
assert (76 in func_nums)
assert (540 in func_nums)
# Make sure the range on all values is reasonable
assert all(x > 0 for x in func_nums)
assert all(x < 2000 or x > 100000 for x in func_nums)
def test_xc_available_functional_names():
func_names = pylibxc.util.xc_available_functional_names()
assert len(func_names) == pylibxc.util.xc_number_of_functionals()
# Spot check some functionals
assert ("lda_c_vwn" in func_names)
assert ("gga_c_pbe" in func_names)
assert ("gga_x_lbm" in func_names)
# Make sure the range on all values is reasonable
assert all((("x" in x) or ("c" in x) or ("k" in x)) for x in func_names)
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