def test_observables_join_fail(observables, expected_raises, expected_message):
with expected_raises as error_info:
ObservableArray.join(*observables)
assert (expected_message is None and error_info is None
or expected_message in str(error_info.value))
def test_observable_array_join():
gradient_unit = unit.mole / unit.kilojoule
observables = [
ObservableArray(
value=(numpy.arange(2) + i * 2) * unit.kelvin,
gradients=[
ParameterGradient(
key=ParameterGradientKey("vdW", "[#6:1]", "epsilon"),
value=(numpy.arange(2) + i * 2) * unit.kelvin *
gradient_unit,
)
],
) for i in range(2)
]
joined = ObservableArray.join(*observables)
assert len(joined) == 4
assert numpy.allclose(joined.value,
numpy.arange(4).reshape(-1, 1) * unit.kelvin)
assert numpy.allclose(
joined.gradients[0].value,
numpy.arange(4).reshape(-1, 1) * unit.kelvin * gradient_unit,
)
def test_observable_array_join_single():
gradient_unit = unit.mole / unit.kilojoule
joined = ObservableArray.join(
ObservableArray(
value=(numpy.arange(2)) * unit.kelvin,
gradients=[
ParameterGradient(
key=ParameterGradientKey("vdW", "[#6:1]", "epsilon"),
value=(numpy.arange(2)) * unit.kelvin * gradient_unit,
)
],
))
assert len(joined) == 2