test readme

README.rst

@@ -69,50 +69,48 @@ Quickstart
 
 Here is a simple example to get started with *torch-pme*:
 
-.. code-block:: python
-
-   import torch
-   import torchpme
-
-   # Single charge in a cubic box
-   positions = torch.zeros((1, 3), requires_grad=True)
-   cell = 8 * torch.eye(3)
-   charges = torch.tensor([[1.0]])
-
-   # No neighbors for a single atom; use `vesin` for neighbors if needed
-   neighbor_indices = torch.zeros((0, 2), dtype=torch.int64)
-   neighbor_distances = torch.zeros((0,))
-
-   # Tune P3M parameters
-   smearing, p3m_parameters, _ = torchpme.tuning.tune_p3m(
-      charges=charges,
-      cell=cell,
-      positions=positions,
-      cutoff=5.0,
-      neighbor_indices=neighbor_indices,
-      neighbor_distances=neighbor_distances,
-   )
-
-   # Initialize potential and calculator
-   potential = torchpme.CoulombPotential(smearing)
-   calculator = torchpme.P3MCalculator(potential, **p3m_parameters)
-
-   # Compute (per-atom) potentials
-   potentials = calculator.forward(
-      charges=charges,
-      cell=cell,
-      positions=positions,
-      neighbor_indices=neighbor_indices,
-      neighbor_distances=neighbor_distances,
-   )
-
-   # Calculate total energy and forces
-   energy = torch.sum(charges * potentials)
-   energy.backward()
-   forces = -positions.grad
-
-   print("Energy:", energy.item())
-   print("Forces:", forces)
+.. doctest::
+   :hide:
+
+   >>> import torch
+   >>> import torchpme
+
+   >>> # Single charge in a cubic box
+   >>> positions = torch.zeros((1, 3), requires_grad=True)
+   >>> cell = 8 * torch.eye(3)
+   >>> charges = torch.tensor([[1.0]])
+
+   >>> # No neighbors for a single atom; use `vesin` for neighbors if needed
+   >>> neighbor_indices = torch.zeros((0, 2), dtype=torch.int64)
+   >>> neighbor_distances = torch.zeros((0,))
+
+   >>> # Tune P3M parameters
+   >>> smearing, p3m_parameters, _ = torchpme.tuning.tune_p3m(
+   ...    charges=charges,
+   ...    cell=cell,
+   ...    positions=positions,
+   ...    cutoff=5.0,
+   ...    neighbor_indices=neighbor_indices,
+   ...    neighbor_distances=neighbor_distances,
+   ... )
+
+   >>> # Initialize potential and calculator
+   >>> potential = torchpme.CoulombPotential(smearing)
+   >>> calculator = torchpme.P3MCalculator(potential, **p3m_parameters)
+
+   >>> # Compute (per-atom) potentials
+   >>> potentials = calculator.forward(
+   ...    charges=charges,
+   ...    cell=cell,
+   ...    positions=positions,
+   ...    neighbor_indices=neighbor_indices,
+   ...    neighbor_distances=neighbor_distances,
+   ... )
+
+   >>> # Calculate total energy and forces
+   >>> energy = torch.sum(charges * potentials)
+   >>> energy.backward()
+   >>> forces = -positions.grad
 
 For more examples and details, please refer to the `documentation`_.
 

pyproject.toml

@@ -134,6 +134,12 @@ ignore_missing_imports = true
 [tool.pytest.ini_options]
 python_files = ["*.py"]
 testpaths = ["tests"]
+addopts = [
+    "--cov",
+    "--cov-append",
+    "--cov-report=",
+    "--import-mode=append",
+]
 filterwarnings = [
     "error",
     "ignore:ast.Str is deprecated and will be removed in Python 3.14:DeprecationWarning",

tests/requirements.txt

@@ -2,6 +2,7 @@ ase >= 3.23
 coverage[toml]
 pytest
 pytest-cov
+pytest-doctestplus
 scipy
 vesin >= 0.3.0
 vesin[torch] >= 0.3.0

tox.ini

@@ -12,12 +12,6 @@ lint_folders =
     "{toxinidir}/src" \
     "{toxinidir}/tests"
 
-test_options = \
-    --cov \
-    --cov-append \
-    --cov-report= \
-    --import-mode=append
-
 [testenv:build]
 description = Asserts package build integrity.
 usedevelop = true
@@ -44,19 +38,17 @@ extras = metatensor
 
 commands =
     # Run unit tests
-    pytest {[testenv]test_options} {posargs}
+    pytest {posargs}
 
-    # Run documentation tests
-    pytest --doctest-modules --pyargs torchpme
+    # Run documentation tests on all Python files and the README.rst
+    pytest --doctest-modules --pyargs torchpme --doctest-glob=*.rst README.rst
 
 [testenv:tests-min]
 description = Run the minimal core tests with pytest and {basepython}.
 usedevelop = true
 deps = -r tests/requirements.txt
 
-commands =
-    # Run unit tests
-    pytest {[testenv]test_options} {posargs}
+commands = pytest {posargs}
 
 [testenv:lint]
 description = Run linters and type checks