def test_to_df(self):
thermo = ThermoProps(get_fn("equil.out.box1.prp"))
df = thermo.to_df()
arrays = [
(
"MC_SWEEP",
"Energy_Total",
"Energy_InterVDW",
"Pressure",
"Volume",
"Nmols",
"Mass_Density",
),
(
"",
"(kJ/mol)-Ext",
"(kJ/mol)-Ext",
"(bar)",
"(A^3)",
"",
"(kg/m^3)",
),
]
multi_index = pd.MultiIndex.from_arrays(
arrays, names=("property", "units")
)
assert (df.columns == multi_index).all()
assert df.shape == (201, 7)
def test_extract_range(self):
thermo = ThermoProps(get_fn("equil.out.box1.prp"))
pressure = thermo.prop("Pressure", start=15, end=30)
sweep = thermo.prop("MC_SWEEP", start=15, end=30)
assert pressure.shape == sweep.shape == (4,)
assert np.isclose(sweep[0].value, 15)
assert np.isclose(sweep[-1].value, 30)
assert np.isclose(pressure[0].value, 152.82276)
assert np.isclose(pressure[-1].value, -2.9842435)
def test_extract_prop(self):
thermo = ThermoProps(get_fn("equil.out.box1.prp"))
assert thermo.prop("Pressure").shape == (201,)
assert np.isclose(thermo.prop("Pressure")[-1].value, 42.242944)
assert np.isclose(thermo.prop("Energy_InterVDW")[0].value, 22378.33)
def test_invalid_prop(self):
thermo = ThermoProps(get_fn("equil.out.box1.prp"))
with pytest.raises(ValueError, match=r"not an available"):
chem_pot = thermo.prop("Chemical_Potential")
def test_read_prp(self):
thermo = ThermoProps(get_fn("equil.out.box1.prp"))
assert thermo._data.shape == (201, 7)
assert np.isclose(thermo._data[-1, 3], 42.242944)
assert np.isclose(thermo._data[0, 2], 22378.33)