upet/pyproject.toml at main · lab-cosmo/upet · GitHub

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[project]
name = "upet"
dynamic = ["version"]
requires-python = ">=3.11"

readme = "README.md"
license = {"text" = "BSD-3-Clause"}
description = "A universal interatomic potential for advanced materials modeling"
authors = [
  {name = "Arslan Mazitov", email = "arslan.mazitov@epfl.ch"},
  {name = "Filippo Bigi"},
  {name = "Matthias Kellner"},
  {name = "Paolo Pegolo"},
  {name = "Davide Tisi"},
  {name = "Guillaume Fraux"},
  {name = "Sergey Pozdnyakov"},
  {name = "Philip Loche"},
  {name = "Michele Ceriotti", email = "michele.ceriotti@epfl.ch"},
]
maintainers = [
  {name = "Arslan Mazitov", email = "arslan.mazitov@epfl.ch"},
  {name = "Filippo Bigi", email = "filippo.bigi@epfl.ch"},
]

dependencies = [
    "metatrain>=2026.2,<2026.3",
    "metatomic-ase",
    "nvalchemi-toolkit-ops==0.2.0",
    "huggingface_hub",
    "hf_xet",
    "packaging",
    "platformdirs",
    "tqdm",
]

keywords = ["machine learning", "molecular modeling"]
classifiers = [
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "Operating System :: POSIX",
    "Operating System :: MacOS :: MacOS X",
    "Operating System :: Microsoft :: Windows",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3",
    "Topic :: Scientific/Engineering",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
    "Topic :: Software Development :: Libraries",
    "Topic :: Software Development :: Libraries :: Python Modules",
]

[project.urls]
repository = "https://github.com/lab-cosmo/upet"


### ======================================================================== ###

[build-system]
requires = [
    "setuptools >= 68",
    "wheel",
]
build-backend = "setuptools.build_meta"

[tool.setuptools.packages.find]
where = ["src"]

[tool.setuptools.dynamic]
version = {attr = "upet.__version__"}

[tool.ruff]
line-length = 88

[tool.ruff.lint]
select = ["E", "F", "B", "I"]
ignore = ["B018", "B904"]

[tool.ruff.lint.isort]
lines-after-imports = 2
known-first-party = ["upet"]
known-third-party = ["torch"]

[tool.ruff.format]
docstring-code-format = true

[tool.mypy]
follow_imports = 'skip'
ignore_missing_imports = true

[tool.pytest.ini_options]
# ignore" a bunch of internal warnings with Python 3.13 and PyTorch
filterwarnings = [
    "error",
    # PyTorch deprecation warnings
    "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",
    # PyTorch does not want these, but mypy requires them
    "ignore:The TorchScript type system doesn't support instance-level annotations on empty non-base types",
    # Sphericart double backward warning
    "ignore:Second derivatives of the spherical harmonics with respect to the Cartesian coordinates were not requested at class creation.",
    # OldCompositionModel deprecation warning
    "ignore:`OldCompositionModel` composition model is deprecated. Please use `CompositionModel` instead.",
    # deprecation warnings from torch_geometric
    "ignore:`torch_geometric.distributed` has been deprecated since 2.7.0 and will no longer be maintained",
    # metatrain checkpoint upgrade warning
    "ignore: trying to upgrade an old model checkpoint with unknown version, this might fail and require manual modifications",
    # TorchScript deprecation warnings
    "ignore: `torch.jit.script` is deprecated.*:DeprecationWarning",
    "ignore: `torch.jit.save` is deprecated.*:DeprecationWarning",
    "ignore: `torch.jit.load` is deprecated.*:DeprecationWarning",
    "ignore: `torch.jit.script_method` is deprecated. Please switch to `torch.compile` or `torch.export`.",
    # PET-MAD v1.0 deprecation warning
    "ignore:.*is deprecated in favor of the newer PET-MAD-1.5.*:DeprecationWarning",
    # NVAlchemiOps Deprecation warning
    "ignore: The 'nvalchemiops.neighborlist' module has been renamed to 'nvalchemiops.neighbors'.*:DeprecationWarning",
    "ignore: From version 0.3.0 onwards, PyTorch is now an optional dependency.*:DeprecationWarning",
]