diff --git a/pyproject.toml b/pyproject.toml index 21c91330..dbc7d2ae 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -3,13 +3,7 @@ requires = ["setuptools", "setuptools_scm>=8", "wheel"] build-backend = "setuptools.build_meta" [project] -name = "torch-pme" -description = "Particle-mesh based calculations of long-range interactions in PyTorch" authors = [{name = "torch-pme developers"}] - -readme = "README.rst" -requires-python = ">=3.9" -license = {text = "BSD-3-Clause"} classifiers = [ "Development Status :: 4 - Beta", "Intended Audience :: Science/Research", @@ -27,22 +21,27 @@ classifiers = [ "Topic :: Software Development :: Libraries", "Topic :: Software Development :: Libraries :: Python Modules", ] +dependencies = ["torch >=2.3"] +description = "Particle-mesh based calculations of long-range interactions in PyTorch" +dynamic = ["version"] keywords = [ - "PyTorch", "Auto-differentiation", - "Particle-Mesh Ewald", - "Electrostatics", "Computational Materials Science", - "Machine Learning", - "Molecular Dynamics", + "Electrostatics", + "Fourier Transform", "GPU Acceleration", "High-Performance Computing", - "Fourier Transform", - "TorchScript", + "Machine Learning", + "Molecular Dynamics", + "Particle-Mesh Ewald", + "PyTorch", "Scientific Computing", + "TorchScript", ] -dependencies = ["torch >=2.3"] -dynamic = ["version"] +license = {text = "BSD-3-Clause"} +name = "torch-pme" +readme = "README.rst" +requires-python = ">=3.9" [project.optional-dependencies] examples = [ @@ -77,6 +76,28 @@ data_file = 'tests/.coverage' [tool.coverage.xml] output = 'tests/coverage.xml' +[tool.mypy] +exclude = ["docs/src/examples"] +follow_imports = 'skip' +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", + "ignore:Attribute s is deprecated and will be removed in Python 3.14:DeprecationWarning", + "ignore:ast.NameConstant is deprecated and will be removed in Python 3.14:DeprecationWarning", + "ignore:custom data 'charges' is experimental, please contact metatensor's developers to add this data as a member of the `System` class:UserWarning", +] + [tool.ruff] exclude = ["docs/src/examples/**", "src/torchpme/_version.py"] line-length = 88 @@ -126,27 +147,5 @@ docstring-code-format = true [tool.setuptools_scm] version_file = "src/torchpme/_version.py" -[tool.mypy] -exclude = ["docs/src/examples"] -follow_imports = 'skip' -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", - "ignore:Attribute s is deprecated and will be removed in Python 3.14:DeprecationWarning", - "ignore:ast.NameConstant is deprecated and will be removed in Python 3.14:DeprecationWarning", - "ignore:custom data 'charges' is experimental, please contact metatensor's developers to add this data as a member of the `System` class:UserWarning", -] - [tool.setuptools.packages.find] where = ["src"] diff --git a/tox.ini b/tox.ini index e3409462..8756baa9 100644 --- a/tox.ini +++ b/tox.ini @@ -73,7 +73,7 @@ package = skip deps = ruff commands = ruff format {[testenv]lint_folders} - ruff check --fix-only {[testenv]lint_folders} {posargs} + ruff check --fix-only {[testenv]lint_folders} "{toxinidir}/README.rst" {posargs} [testenv:docs] description = Building the package documentation.