content: [build-system]
  requires = ["setuptools"]
  build-backend = "setuptools.build_meta"
  
  [tool.setuptools]
  py-modules = ["dimos"]
  
  [project]
  name = "dimos"
  version = "0.1"
  description = "Differentiable Molecular Simulator"
  authors = [ { name="Henrik Christiansen", email="henrik.christiansen@neclab.eu" },
              { name="Takashi Maruyama", email="takashi.maruyama@neclab.eu" },
              { name="Federico Errica", email="federico.errica@neclab.eu" },
              { name="Viktor Zaverkin", email="viktor.zaverkin@neclab.eu" },
              { name="Makoto Takamoto", email="makoto.takamoto@neclab.eu" },
              { name="Francesco Alesiani", email="francesco.alesiani@neclab.eu" },
  ]
  readme = "README.md"
  keywords = ["simulation", "molecular dynamics", "sampling methods"]
  classifiers = [
      "Programming Language :: Python :: 3",
      "Operating System :: OS Independent",
  ]
  requires-python = ">=3.10,<3.11"
  
  dependencies = [
      "torch>=2.4.1,<2.6.0",
      "ParmEd>=4.2.2",
      "numpy<2.0.0",
  ]
  
  [project.optional-dependencies]
  # development dependency groups
  dev = [
      "openmm[cuda12]>=8.1.1",
      "sphinx>=8.1.3",
      "sphinx-rtd-theme>=3.0.1",
      "matplotlib",
  ]
  
  mmtools = [
      "openmmtools @ git+https://github.com/choderalab/openmmtools.git",
      "mpiplus @ git+https://github.com/choderalab/mpiplus.git",
      "mdtraj",
      "pymbar",
      "numba"
  ]
  
  mace = [
      "mace-torch",
      "cuequivariance-ops-torch-cu12",
  ]
  
  orb = [
      "orb-models",
      "pynanoflann @ git+https://github.com/u1234x1234/pynanoflann.git@0.0.8",
  ]
  
  [project.urls]
  "Homepage" = "https://henrik-christiansen.de/dimos"