def test_gradient_division():
gradient_a = ParameterGradient(
ParameterGradientKey("vdW", "[#1:1]", "epsilon"), 2.0 * unit.kelvin)
result = gradient_a / 2.0
assert np.isclose(result.value.to(unit.kelvin).magnitude, 1.0)
gradient_c = ParameterGradient(
ParameterGradientKey("vdW", "[#1:1]", "epsilon"), 1.0 * unit.kelvin)
with pytest.raises(ValueError):
gradient_a / gradient_c
def test_gradient_subtraction():
gradient_a = ParameterGradient(
ParameterGradientKey("vdW", "[#1:1]", "epsilon"), 1.0 * unit.kelvin)
gradient_b = ParameterGradient(
ParameterGradientKey("vdW", "[#1:1]", "epsilon"), 2.0 * unit.kelvin)
result = gradient_a - gradient_b
assert np.isclose(result.value.to(unit.kelvin).magnitude, -1.0)
result = gradient_b - gradient_a
assert np.isclose(result.value.to(unit.kelvin).magnitude, 1.0)
gradient_c = ParameterGradient(
ParameterGradientKey("vdW", "[#6:1]", "epsilon"), 1.0 * unit.kelvin)
with pytest.raises(ValueError):
gradient_a - gradient_c
with pytest.raises(ValueError):
gradient_c - gradient_a
with pytest.raises(ValueError):
gradient_a - 1.0
def _execute(self, directory, available_resources):
if self.forward_parameter_value < self.reverse_parameter_value:
raise ValueError(
f"The forward parameter value ({self.forward_parameter_value}) must "
f"be larger than the reverse value ({self.reverse_parameter_value})."
)
reverse_value = self.reverse_observable_value
forward_value = self.forward_observable_value
if isinstance(reverse_value, pint.Measurement):
reverse_value = reverse_value.value
if isinstance(forward_value, pint.Measurement):
forward_value = forward_value.value
gradient = (forward_value - reverse_value) / (
self.forward_parameter_value - self.reverse_parameter_value
)
self.gradient = ParameterGradient(self.parameter_key, gradient)
from evaluator.substances import Component, ExactAmount, MoleFraction, Substance
@pytest.mark.parametrize(
"values",
[
[random.randint(1, 10) for _ in range(10)],
[random.random() for _ in range(10)],
[random.random() * unit.kelvin for _ in range(10)],
[
(random.random() * unit.kelvin).plus_minus(random.random() * unit.kelvin)
for x in range(10)
],
[
ParameterGradient(
ParameterGradientKey("a", "b", "c"), random.random() * unit.kelvin
)
for _ in range(10)
],
],
)
def test_add_values_protocol(values):
with tempfile.TemporaryDirectory() as temporary_directory:
add_quantities = AddValues("add")
add_quantities.values = values
add_quantities.execute(temporary_directory, ComputeResources())
assert add_quantities.result == reduce(operator.add, values)
SubtractValues,
WeightByMoleFraction,
)
from evaluator.substances import Component, ExactAmount, MoleFraction, Substance
@pytest.mark.parametrize(
"values",
[
[random.randint(1, 10) for _ in range(10)],
[random.random() for _ in range(10)],
[random.random() * unit.kelvin for _ in range(10)],
[(random.random() * unit.kelvin).plus_minus(
random.random() * unit.kelvin) for x in range(10)],
[
ParameterGradient(ParameterGradientKey("a", "b", "c"),
random.random() * unit.kelvin) for _ in range(10)
],
],
)
def test_add_values_protocol(values):
with tempfile.TemporaryDirectory() as temporary_directory:
add_quantities = AddValues("add")
add_quantities.values = values
add_quantities.execute(temporary_directory, ComputeResources())
assert add_quantities.result == reduce(operator.add, values)
@pytest.mark.parametrize(