def test_full_io(self):
original_top = read_xyz(get_fn('ethane.xyz'))
write_xyz(original_top, 'full_conversion.xyz')
new_top = read_xyz('full_conversion.xyz')
assert original_top.n_sites == new_top.n_sites
assert original_top.n_connections == new_top.n_connections
assert allclose(original_top.positions, new_top.positions)
def test_full_io(self):
original_top = read_xyz(get_fn("ethane.xyz"))
write_xyz(original_top, "full_conversion.xyz")
new_top = read_xyz("full_conversion.xyz")
assert original_top.n_sites == new_top.n_sites
assert original_top.n_connections == new_top.n_connections
assert_allclose_units(original_top.positions,
new_top.positions,
rtol=1e-5,
atol=1e-8)
def test_read_xyz(self):
top = read_xyz(get_fn("ethane.xyz"))
assert top.n_sites == 8
assert top.n_connections == 0
assert set([type(site.position)
for site in top.sites]) == {u.unyt_array}
assert set([site.position.units for site in top.sites]) == {u.nm}
top = read_xyz(get_fn("cu_block.xyz"))
assert top.n_sites == 108
assert top.n_connections == 0
assert set([type(site.position)
for site in top.sites]) == {u.unyt_array}
assert set([site.position.units for site in top.sites]) == {u.nm}
def test_write_xyz(self):
top = read_xyz(get_fn("ethane.xyz"))
write_xyz(top, "tmp.xyz")
def test_wrong_n_atoms(self):
with pytest.raises(ValueError):
read_xyz(get_fn("too_few_atoms.xyz"))
with pytest.raises(ValueError):
read_xyz(get_fn("too_many_atoms.xyz"))
def test_write_xyz(self):
top = read_xyz(get_fn('ethane.xyz'))
write_xyz(top, 'tmp.xyz')