def test_process_file_outfile(infile, outfile):
df = read.process_file(infile, wave_number=2.90, outfile=outfile)
assert df is None
with pandas.HDFStore(outfile) as src:
for key in ["molecular_relaxations", "dynamics"]:
df = src.get(key)
assert df["temperature"].dtype == np.dtype("float64")
assert df["pressure"].dtype == np.dtype("float64")
def test_linear_steps_stopiter(infile, num_steps):
df = read.process_file(infile=infile,
wave_number=2.9,
linear_steps=None,
steps_max=num_steps)
assert df["time"].max() == num_steps
def test_stopiter_handling(num_steps, infile):
df = read.process_file(infile, wave_number=2.9, steps_max=num_steps)
assert np.all(df["time"] == list(GenerateStepSeries(num_steps)))
def test_process_file(infile):
df = read.process_file(infile, wave_number=2.90)
assert df is not None
assert isinstance(df, pandas.DataFrame)
def dynamics_file(infile_gsd, obj):
"""A temporary file for which the dynamics quantities have been calculated."""
with TemporaryDirectory() as tmp:
outfile = Path(tmp) / "test.h5"
read.process_file(infile_gsd, outfile=outfile, **obj)
yield outfile