Add metatensor as extra deps when installing

docs/src/references/metatensor/index.rst

@@ -4,6 +4,13 @@ Metatensor Bindings
 ###################
 
 MeshLODE calculators returning representations as :py:class:`metatensor.TensorMap`.
+For using these bindings you need to install the ``metatensor.torch`` optional
+dependencies.
+
+.. code-block:: bash
+
+   pip install .[metatensor]
+
 For a plain :py:class:`torch.Tensor` refer to :ref:`calculators`.
 
 .. toctree::

examples/README.rst

@@ -6,3 +6,10 @@ Examples
 This section list introductory examples and recipes to the various classes and functions
 of ``MeshLODE``. For details on the API specification of the functions take a look at
 the :ref:`userdoc-reference` section.
+
+For running the all examples install with the ``examples`` and ``metatensor`` optional
+dependencies.
+
+.. code-block:: bash
+
+    pip install .[examples,metatensor]

pyproject.toml

@@ -35,7 +35,6 @@ keywords = [
 ]
 dependencies = [
     "torch >= 1.11",
-    "metatensor[torch]",
 ]
 dynamic = ["version"]
 
@@ -44,6 +43,9 @@ examples = [
     "ase",
     "matplotlib",
 ]
+metatensor = [
+    "metatensor[torch]",
+]
 
 [project.urls]
 homepage = "http://meshlode.readthedocs.io"

src/meshlode/__init__.py

@@ -1,6 +1,11 @@
 from .calculators.meshpotential import MeshPotential
 from .lib.system import System
-from . import metatensor  # noqa
+
+try:
+    from . import metatensor  # noqa
+except ImportError:
+    pass
+
 
 __all__ = ["MeshPotential", "System"]
 __version__ = "0.0.0-dev"

src/meshlode/metatensor/meshpotential.py

@@ -1,7 +1,15 @@
 from typing import Dict, List, Union
 
 import torch
-from metatensor.torch import Labels, TensorBlock, TensorMap
+
+
+try:
+    from metatensor.torch import Labels, TensorBlock, TensorMap
+except ImportError:
+    raise ImportError(
+        "metatensor.torch is required for meshlode.metatensor but is not installed. "
+        "Try installing it with:\npip install metatensor[torch]"
+    )
 
 from meshlode.lib.system import System
 

tests/metatensor/test_madelung.py

@@ -6,7 +6,8 @@
 from torch.testing import assert_close
 
 from meshlode import System
-from meshlode.metatensor import MeshPotential
+
+meshlode_metatensor = pytest.importorskip("meshlode.metatensor")
 
 
 class TestMadelung:
@@ -119,7 +120,7 @@ def test_madelung_low_order(
         madelung = dic["madelung"] / scaling_factor
         mesh_spacing = smearing / 2 * scaling_factor
         smearing_eff = smearing * scaling_factor
-        MP = MeshPotential(
+        MP = meshlode_metatensor.MeshPotential(
             smearing_eff, mesh_spacing, interpolation_order, subtract_self=True
         )
         potentials_mesh = MP._compute_single_frame(cell, positions, charges)
@@ -153,7 +154,7 @@ def test_madelung_high_order(
         madelung = dic["madelung"] / scaling_factor
         mesh_spacing = smearing / 10 * scaling_factor
         smearing_eff = smearing * scaling_factor
-        MP = MeshPotential(
+        MP = meshlode_metatensor.MeshPotential(
             smearing_eff, mesh_spacing, interpolation_order, subtract_self=True
         )
         potentials_mesh = MP._compute_single_frame(cell, positions, charges)
@@ -187,7 +188,7 @@ def test_madelung_low_order_metatensor(
         smearing_eff = smearing * scaling_factor
         n_atoms = len(positions)
         frame = System(species=atomic_numbers, positions=positions, cell=cell)
-        MP = MeshPotential(
+        MP = meshlode_metatensor.MeshPotential(
             atomic_smearing=smearing_eff,
             mesh_spacing=mesh_spacing,
             interpolation_order=interpolation_order,

tests/metatensor/test_metatensor_meshpotential.py

@@ -2,11 +2,12 @@
 
 import pytest
 import torch
-from metatensor.torch import Labels
 from packaging import version
 
 from meshlode import System
-from meshlode.metatensor import MeshPotential
+
+metatensor_torch = pytest.importorskip("metatensor.torch")
+meshlode_metatensor = pytest.importorskip("meshlode.metatensor")
 
 
 # Define toy system consisting of a single structure for testing
@@ -18,9 +19,10 @@ def toy_system_single_frame() -> System:
     )
 
 
-# Initialize the calculators. For now, only the MeshPotential is implemented.
-def descriptor() -> MeshPotential:
-    return MeshPotential(
+# Initialize the calculators. For now, only the meshlode_metatensor.MeshPotential is
+# implemented.
+def descriptor() -> meshlode_metatensor.MeshPotential:
+    return meshlode_metatensor.MeshPotential(
         atomic_smearing=1.0,
     )
 
@@ -90,7 +92,7 @@ class TestMultiFrameToySystem:
     for atomic_smearing in [0.01, 0.3, 3.7]:
         for mesh_spacing in [15.3, 0.19]:
             for interpolation_order in [1, 2, 3, 4, 5]:
-                MP = MeshPotential(
+                MP = meshlode_metatensor.MeshPotential(
                     atomic_smearing=atomic_smearing,
                     mesh_spacing=mesh_spacing,
                     interpolation_order=interpolation_order,
@@ -115,7 +117,7 @@ def test_tensormap_labels(self, features):
             ]
         )
         label_names = ["species_center", "species_neighbor"]
-        labels_ref = Labels(names=label_names, values=label_values)
+        labels_ref = metatensor_torch.Labels(names=label_names, values=label_values)
 
         assert labels_ref == features.keys
 

tox.ini

@@ -14,8 +14,7 @@ lint_folders =
 passenv = *
 
 [testenv:build]
-# builds the package and checks integrity
-
+description = Asserts package build integrity.
 usedevelop = true
 deps =
     build
@@ -31,12 +30,13 @@ commands =
     check-manifest {toxinidir}
 
 [testenv:tests]
+description = Run ALL test suite with pytest and {basepython}.
 usedevelop = true
-changedir = tests
 deps =
     coverage[toml]
     pytest
     pytest-cov
+extras = metatensor
 
 commands =
     # Run unit tests
@@ -49,7 +49,24 @@ commands =
 commands_post =
     coverage xml
 
+[testenv:tests-min]
+description = Run the minimal core tests with pytest and {basepython}.
+usedevelop = true
+deps =
+    coverage[toml]
+    pytest
+    pytest-cov
+
+commands =
+    # Run unit tests
+    pytest --cov --import-mode=append {posargs}
+
+# after executing the pytest assembles the coverage reports
+commands_post =
+    coverage xml
+
 [testenv:lint]
+description = Run linters and type checks
 skip_install = true
 deps =
     black
@@ -69,8 +86,7 @@ commands =
     {[tox]lint_folders} "{toxinidir}/README.rst"
 
 [testenv:format]
-# Abuse tox to do actual formatting. Users can call `tox -e format` to run
-# formatting on all files
+description = Abuse tox to do actual formatting on all files.
 skip_install = true
 deps =
     black
@@ -82,11 +98,14 @@ commands =
     isort {[tox]lint_folders}
 
 [testenv:docs]
+description = Building the package documentation.
 usedevelop = true
 deps =
     -r docs/requirements.txt
 # The documentation runs "examples" to produce outputs via sphinx-gallery.
-extras = examples
+extras =
+    examples
+    metatensor
 commands =
     sphinx-build {posargs:-E} -W -b html docs/src docs/build/html