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