7bf7d34d0f
* Fix adaptive refinement (#571) --------- Co-authored-by: Dario Coscia <93731561+dario-coscia@users.noreply.github.com> * Remove collector * Fixes * Fixes * rm unnecessary comment * fix advection (#581) * Fix tutorial .html link (#580) * fix problem data collection for v0.1 (#584) * Message Passing Module (#516) * add deep tensor network block * add interaction network block * add radial field network block * add schnet block * add equivariant network block * fix + tests + doc files * fix egnn + equivariance/invariance tests Co-authored-by: Dario Coscia <dariocos99@gmail.com> --------- Co-authored-by: giovanni <giovanni.canali98@yahoo.it> Co-authored-by: AleDinve <giuseppealessio.d@student.unisi.it> * add type checker (#527) --------- Co-authored-by: Filippo Olivo <filippo@filippoolivo.com> Co-authored-by: Giovanni Canali <115086358+GiovanniCanali@users.noreply.github.com> Co-authored-by: giovanni <giovanni.canali98@yahoo.it> Co-authored-by: AleDinve <giuseppealessio.d@student.unisi.it>
479 lines
14 KiB
Python
479 lines
14 KiB
Python
import torch
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import pytest
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from pina import LabelTensor
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from pina.operator import grad, div, laplacian, advection
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class Function(object):
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def __iter__(self):
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functions = [
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(
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getattr(self, f"{name}_input"),
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getattr(self, f"{name}"),
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getattr(self, f"{name}_grad"),
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getattr(self, f"{name}_div"),
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getattr(self, f"{name}_lap"),
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)
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for name in [
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"scalar_scalar",
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"scalar_vector",
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"vector_scalar",
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"vector_vector",
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]
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]
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return iter(functions)
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# Scalar to scalar function
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@staticmethod
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def scalar_scalar(x):
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return x**2
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@staticmethod
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def scalar_scalar_grad(x):
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return 2 * x
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@staticmethod
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def scalar_scalar_div(x):
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return 2 * x
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@staticmethod
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def scalar_scalar_lap(x):
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return 2 * torch.ones_like(x)
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@staticmethod
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def scalar_scalar_input():
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input_ = torch.rand((20, 1), requires_grad=True)
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return LabelTensor(input_, ["x"])
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# Scalar to vector function
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@staticmethod
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def scalar_vector(x):
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u = x**2
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v = x**3 + x
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return torch.cat((u, v), dim=-1)
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@staticmethod
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def scalar_vector_grad(x):
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u = 2 * x
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v = 3 * x**2 + 1
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return torch.cat((u, v), dim=-1)
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@staticmethod
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def scalar_vector_div(x):
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return ValueError
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@staticmethod
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def scalar_vector_lap(x):
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u = 2 * torch.ones_like(x)
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v = 6 * x
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return torch.cat((u, v), dim=-1)
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@staticmethod
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def scalar_vector_input():
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input_ = torch.rand((20, 1), requires_grad=True)
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return LabelTensor(input_, ["x"])
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# Vector to scalar function
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@staticmethod
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def vector_scalar(x):
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return torch.prod(x**2, dim=-1, keepdim=True)
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@staticmethod
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def vector_scalar_grad(x):
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return 2 * torch.prod(x**2, dim=-1, keepdim=True) / x
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@staticmethod
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def vector_scalar_div(x):
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return ValueError
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@staticmethod
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def vector_scalar_lap(x):
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return 2 * torch.sum(
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torch.prod(x**2, dim=-1, keepdim=True) / x**2,
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dim=-1,
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keepdim=True,
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)
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@staticmethod
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def vector_scalar_input():
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input_ = torch.rand((20, 2), requires_grad=True)
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return LabelTensor(input_, ["x", "yy"])
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# Vector to vector function
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@staticmethod
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def vector_vector(x):
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u = torch.prod(x**2, dim=-1, keepdim=True)
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v = torch.sum(x**2, dim=-1, keepdim=True)
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return torch.cat((u, v), dim=-1)
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@staticmethod
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def vector_vector_grad(x):
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u = 2 * torch.prod(x**2, dim=-1, keepdim=True) / x
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v = 2 * x
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return torch.cat((u, v), dim=-1)
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@staticmethod
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def vector_vector_div(x):
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u = 2 * torch.prod(x**2, dim=-1, keepdim=True) / x[..., 0]
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v = 2 * x[..., 1]
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return u + v
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@staticmethod
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def vector_vector_lap(x):
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u = torch.sum(
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2 * torch.prod(x**2, dim=-1, keepdim=True) / x**2,
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dim=-1,
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keepdim=True,
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)
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v = 2 * x.shape[-1] * torch.ones_like(u)
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return torch.cat((u, v), dim=-1)
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@staticmethod
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def vector_vector_input():
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input_ = torch.rand((20, 2), requires_grad=True)
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return LabelTensor(input_, ["x", "yy"])
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@pytest.mark.parametrize(
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"f",
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Function(),
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ids=["scalar_scalar", "scalar_vector", "vector_scalar", "vector_vector"],
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)
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def test_gradient(f):
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# Unpack the function
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func_input, func, func_grad, _, _ = f
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# Define input and output
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input_ = func_input()
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output_ = func(input_)
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labels = [f"u{i}" for i in range(output_.shape[-1])]
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output_ = LabelTensor(output_, labels)
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# Compute the true gradient and the pina gradient
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pina_grad = grad(output_=output_, input_=input_)
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true_grad = func_grad(input_)
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# Check the shape and labels of the gradient
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n_components = len(output_.labels) * len(input_.labels)
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assert pina_grad.shape == (*output_.shape[:-1], n_components)
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assert pina_grad.labels == [
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f"d{c}d{i}" for c in output_.labels for i in input_.labels
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]
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# Compare the values
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assert torch.allclose(pina_grad, true_grad)
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# Test if labels are handled correctly
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grad(output_=output_, input_=input_, components=output_.labels[0])
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grad(output_=output_, input_=input_, d=input_.labels[0])
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# Should fail if input not a LabelTensor
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with pytest.raises(TypeError):
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grad(output_=output_, input_=input_.tensor)
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# Should fail if output not a LabelTensor
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with pytest.raises(TypeError):
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grad(output_=output_.tensor, input_=input_)
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# Should fail for non-existent input labels
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with pytest.raises(RuntimeError):
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grad(output_=output_, input_=input_, d=["x", "y"])
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# Should fail for non-existent output labels
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with pytest.raises(RuntimeError):
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grad(output_=output_, input_=input_, components=["a", "b", "c"])
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@pytest.mark.parametrize(
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"f",
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Function(),
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ids=["scalar_scalar", "scalar_vector", "vector_scalar", "vector_vector"],
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)
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def test_divergence(f):
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# Unpack the function
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func_input, func, _, func_div, _ = f
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# Define input and output
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input_ = func_input()
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output_ = func(input_)
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labels = [f"u{i}" for i in range(output_.shape[-1])]
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output_ = LabelTensor(output_, labels)
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# Scalar to vector or vector to scalar functions
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if func_div(input_) == ValueError:
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with pytest.raises(ValueError):
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div(output_=output_, input_=input_)
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# Scalar to scalar or vector to vector functions
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else:
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# Compute the true divergence and the pina divergence
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pina_div = div(output_=output_, input_=input_)
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true_div = func_div(input_)
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# Check the shape and labels of the divergence
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assert pina_div.shape == (*output_.shape[:-1], 1)
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tmp_labels = [
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f"d{c}d{d_}" for c, d_ in zip(output_.labels, input_.labels)
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]
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assert pina_div.labels == ["+".join(tmp_labels)]
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# Compare the values
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assert torch.allclose(pina_div, true_div)
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# Test if labels are handled correctly. Performed in a single call to
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# avoid components and d having different lengths.
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div(
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output_=output_,
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input_=input_,
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components=output_.labels[0],
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d=input_.labels[0],
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)
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# Should fail if input not a LabelTensor
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with pytest.raises(TypeError):
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div(output_=output_, input_=input_.tensor)
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# Should fail if output not a LabelTensor
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with pytest.raises(TypeError):
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div(output_=output_.tensor, input_=input_)
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# Should fail for non-existent labels
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with pytest.raises(RuntimeError):
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div(output_=output_, input_=input_, d=["x", "y"])
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with pytest.raises(RuntimeError):
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div(output_=output_, input_=input_, components=["a", "b", "c"])
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@pytest.mark.parametrize(
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"f",
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Function(),
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ids=["scalar_scalar", "scalar_vector", "vector_scalar", "vector_vector"],
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)
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def test_laplacian(f):
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# Unpack the function
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func_input, func, _, _, func_lap = f
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# Define input and output
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input_ = func_input()
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output_ = func(input_)
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labels = [f"u{i}" for i in range(output_.shape[-1])]
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output_ = LabelTensor(output_, labels)
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# Compute the true laplacian and the pina laplacian
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pina_lap = laplacian(output_=output_, input_=input_)
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true_lap = func_lap(input_)
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# Check the shape and labels of the laplacian
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assert pina_lap.shape == output_.shape
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assert pina_lap.labels == [f"dd{l}" for l in output_.labels]
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# Compare the values
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assert torch.allclose(pina_lap, true_lap)
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# Test if labels are handled correctly
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laplacian(output_=output_, input_=input_, components=output_.labels[0])
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laplacian(output_=output_, input_=input_, d=input_.labels[0])
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# Should fail if input not a LabelTensor
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with pytest.raises(TypeError):
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laplacian(output_=output_, input_=input_.tensor)
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# Should fail if output not a LabelTensor
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with pytest.raises(TypeError):
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laplacian(output_=output_.tensor, input_=input_)
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# Should fail for non-existent input labels
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with pytest.raises(RuntimeError):
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laplacian(output_=output_, input_=input_, d=["x", "y"])
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# Should fail for non-existent output labels
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with pytest.raises(RuntimeError):
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laplacian(output_=output_, input_=input_, components=["a", "b", "c"])
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def test_advection_scalar():
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# Define 3-dimensional input
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input_ = torch.rand((20, 3), requires_grad=True)
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input_ = LabelTensor(input_, ["x", "y", "z"])
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# Define 3-dimensional velocity field and quantity to be advected
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velocity = torch.rand((20, 3), requires_grad=True)
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field = torch.sum(input_**2, dim=-1, keepdim=True)
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# Combine velocity and field into a LabelTensor
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labels = ["ux", "uy", "uz", "c"]
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output_ = LabelTensor(torch.cat((velocity, field), dim=1), labels)
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# Compute the pina advection
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components = ["c"]
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pina_adv = advection(
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output_=output_,
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input_=input_,
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velocity_field=["ux", "uy", "uz"],
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components=components,
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d=["x", "y", "z"],
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)
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# Compute the true advection
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grads = 2 * input_
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true_adv = torch.sum(grads * velocity, dim=grads.ndim - 1, keepdim=True)
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# Check the shape, labels, and value of the advection
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assert pina_adv.shape == (*output_.shape[:-1], len(components))
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assert pina_adv.labels == ["adv_c"]
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assert torch.allclose(pina_adv, true_adv)
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# Should fail if input not a LabelTensor
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with pytest.raises(TypeError):
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advection(
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output_=output_,
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input_=input_.tensor,
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velocity_field=["ux", "uy", "uz"],
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)
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# Should fail if output not a LabelTensor
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with pytest.raises(TypeError):
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advection(
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output_=output_.tensor,
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input_=input_,
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velocity_field=["ux", "uy", "uz"],
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)
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# Should fail for non-existent input labels
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with pytest.raises(RuntimeError):
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advection(
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output_=output_,
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input_=input_,
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d=["x", "a"],
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velocity_field=["ux", "uy", "uz"],
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)
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# Should fail for non-existent output labels
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with pytest.raises(RuntimeError):
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advection(
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output_=output_,
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input_=input_,
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components=["a", "b", "c"],
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velocity_field=["ux", "uy", "uz"],
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)
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# Should fail if velocity_field labels are not present in the output labels
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with pytest.raises(RuntimeError):
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advection(
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output_=output_,
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input_=input_,
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velocity_field=["ux", "uy", "nonexistent"],
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components=["c"],
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)
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# Should fail if velocity_field dimensionality does not match input tensor
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with pytest.raises(RuntimeError):
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advection(
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output_=output_,
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input_=input_,
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velocity_field=["ux", "uy"],
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components=["c"],
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)
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def test_advection_vector():
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# Define 3-dimensional input
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input_ = torch.rand((20, 3), requires_grad=True)
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input_ = LabelTensor(input_, ["x", "y", "z"])
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# Define 3-dimensional velocity field
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velocity = torch.rand((20, 3), requires_grad=True)
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# Define 2-dimensional field to be advected
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field_1 = torch.sum(input_**2, dim=-1, keepdim=True)
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field_2 = torch.sum(input_**3, dim=-1, keepdim=True)
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# Combine velocity and field into a LabelTensor
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labels = ["ux", "uy", "uz", "c1", "c2"]
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output_ = LabelTensor(
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torch.cat((velocity, field_1, field_2), dim=1), labels
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)
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# Compute the pina advection
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components = ["c1", "c2"]
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pina_adv = advection(
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output_=output_,
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input_=input_,
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velocity_field=["ux", "uy", "uz"],
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components=components,
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d=["x", "y", "z"],
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)
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# Compute the true gradients of the fields "c1", "c2"
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grads1 = 2 * input_
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grads2 = 3 * input_**2
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# Compute the true advection for each field
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true_adv1 = torch.sum(grads1 * velocity, dim=grads1.ndim - 1, keepdim=True)
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true_adv2 = torch.sum(grads2 * velocity, dim=grads2.ndim - 1, keepdim=True)
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true_adv = torch.cat((true_adv1, true_adv2), dim=-1)
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# Check the shape, labels, and value of the advection
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assert pina_adv.shape == (*output_.shape[:-1], len(components))
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assert pina_adv.labels == ["adv_c1", "adv_c2"]
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assert torch.allclose(pina_adv, true_adv)
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# Should fail if input not a LabelTensor
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with pytest.raises(TypeError):
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advection(
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output_=output_,
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input_=input_.tensor,
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velocity_field=["ux", "uy", "uz"],
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)
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# Should fail if output not a LabelTensor
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with pytest.raises(TypeError):
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advection(
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output_=output_.tensor,
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input_=input_,
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velocity_field=["ux", "uy", "uz"],
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)
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# Should fail for non-existent input labels
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with pytest.raises(RuntimeError):
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advection(
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output_=output_,
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input_=input_,
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d=["x", "a"],
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velocity_field=["ux", "uy", "uz"],
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)
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# Should fail for non-existent output labels
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with pytest.raises(RuntimeError):
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advection(
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output_=output_,
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input_=input_,
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components=["a", "b", "c"],
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velocity_field=["ux", "uy", "uz"],
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)
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# Should fail if velocity_field labels are not present in the output labels
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with pytest.raises(RuntimeError):
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advection(
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output_=output_,
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input_=input_,
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velocity_field=["ux", "uy", "nonexistent"],
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components=["c"],
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)
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# Should fail if velocity_field dimensionality does not match input tensor
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with pytest.raises(RuntimeError):
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advection(
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output_=output_,
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input_=input_,
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velocity_field=["ux", "uy"],
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components=["c"],
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)
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