def test_ignore_coordinates_after_marker(ch_coord_ignore):
fname = open(ch_coord_ignore)
atoms = tmreader(fname)
fname.close()
assert len(atoms) == 2
position = atoms[0].get("position")
assert position[0] == 0.0
def test_user_can_read_coord():
with tempfile.NamedTemporaryFile(mode="w+",
encoding="utf-8",
suffix=".xyz") as f:
f.write("$coord" + s)
f.write("0.00000000000000 0.00000000000000 -1.06176434496059 c" + s)
f.write("0.00000000000000 0.00000000000000 1.06176434496059 h" + s)
f.write("$end")
f.flush()
fname = open(f.name)
atoms = tmreader(fname)
fname.close()
assert len(atoms) == 2
def test_ignore_coordinates_after_marker():
with tempfile.NamedTemporaryFile(mode="w+",
encoding="utf-8",
suffix=".xyz") as f:
f.write("test" + s)
f.write("$coord" + s)
f.write("0.00000000000000 0.00000000000000 -1.06176434496059 c" + s)
f.write("0.00000000000000 0.00000000000000 1.06176434496059 h" + s)
f.write("$end")
f.write("0.00000000000000 0.00000000000000 2.06176434496059 h" + s)
f.flush()
fname = open(f.name)
atoms = tmreader(fname)
fname.close()
assert len(atoms) == 2
position = atoms[0].get("position")
assert position[0] == 0.0
def test_user_finds_coordnates_in_coord(ch_coord_2):
fname = open(ch_coord_2)
atoms = tmreader(fname)
fname.close()
assert len(atoms) == 2
def test_user_can_read_coord(ch_coord):
fname = open(ch_coord)
atoms = tmreader(fname)
fname.close()
assert len(atoms) == 2