def test_dynamo_snapshot():
data = list(
dynamo.read(
"test/file_readers/test_files/sample_dynamo_snapshot.xml"))[0]
assert np.allclose(data.box,
np.array([[0, 8.71188], [0, 8.71188], [0,
8.71188]]),
atol=0.00001)
assert math.isclose(data.density, 2.075)
assert data.diameters.shape == (1372, )
assert data.dimensionality == 3
assert data.num_particles == 1372
assert data.particle_coordinates.shape == (1372, 3)
assert data.species.shape == (1372, )
assert math.isclose(data.volume, 661.204, rel_tol=0.001)
assert math.isclose(data.volume_fraction, 0.5746, rel_tol=0.0001)
def test_dynamo_config():
data = list(
dynamo.read(
"test/file_readers/test_files/sample_dynamo_config.end.xml")
)[0]
assert np.allclose(data.box,
np.array([[0, 9.68024], [0, 9.68024], [0,
9.68024]]),
atol=0.00001)
assert math.isclose(data.density, 1.5125)
assert data.diameters.shape == (1372, )
assert data.dimensionality == 3
assert data.num_particles == 1372
assert data.particle_coordinates.shape == (1372, 3)
assert data.species.shape == (1372, )
assert math.isclose(data.volume, 907.107, rel_tol=0.001)
assert math.isclose(data.volume_fraction, 0.58617, rel_tol=0.0001)
def test_empty_file():
assert list(
dynamo.read("test/file_readers/test_files/empty_file.xyz")) == []