def test_add_to_phaselist_raises(self):
"""Trying to add a Phase with a name already in the PhaseList
raises a ValueError.
"""
pl = PhaseList(names=["a"])
with pytest.raises(ValueError, match="'a' is already in the phase list"):
pl.add(Phase("a"))
def test_init_empty_phaselist(self, empty_input):
pl = PhaseList(empty_input)
assert repr(pl) == "No phases."
pl.add(Phase("al", point_group="m-3m"))
assert repr(pl) == (
"Id Name Space group Point group Proper point group Color\n"
" 0 al None m-3m 432 tab:blue")
def test_add_phase_in_empty_phaselist(self):
"""Add Phase to empty PhaseList."""
sg_no = 10
name = "a"
pl = PhaseList()
pl.add(Phase(name, space_group=sg_no))
assert pl.ids == [0]
assert pl.names == [name]
assert pl.space_groups == [GetSpaceGroup(sg_no)]
assert pl.structures == [Structure()]
def test_add_list_phases_to_phaselist(self):
"""Add a list of Phase objects to PhaseList, also ensuring that
unique colors are given.
"""
names = ["a", "b"]
sg_no = [10, 20]
colors = ["tab:blue", "tab:orange"]
pl = PhaseList(names=names, space_groups=sg_no)
assert pl.colors == colors
new_names = ["c", "d"]
new_sg_no = [30, 40]
pl.add([Phase(name=n, space_group=i) for n, i in zip(new_names, new_sg_no)])
assert pl.names == names + new_names
assert pl.space_groups == (
[GetSpaceGroup(i) for i in sg_no] + [GetSpaceGroup(i) for i in new_sg_no]
)
assert pl.colors == colors + ["tab:green", "tab:red"]
def test_add_phaselist_to_phaselist(self):
"""Add a PhaseList to a PhaseList, also ensuring that new IDs are
given.
"""
names = ["a", "b"]
sg_no = [10, 20]
pl1 = PhaseList(names=names, space_groups=sg_no)
assert pl1.ids == [0, 1]
names2 = ["c", "d"]
sg_no2 = [30, 40]
ids = [4, 5]
pl2 = PhaseList(names=names2, space_groups=sg_no2, ids=ids)
pl1.add(pl2)
assert pl1.names == names + names2
assert pl1.space_groups == ([GetSpaceGroup(i) for i in sg_no] +
[GetSpaceGroup(i) for i in sg_no2])
assert pl1.ids == [0, 1, 2, 3]