pyproject.toml

[project]
name = "diffusion-for-multi-scale-molecular-dynamics"
version = "0.1.0"
description = "This project trains and samples from diffusion models adapted to periodic materials."
readme = "README.md"
requires-python = ">=3.10"
authors = [
    {name = "Simon Blackburn", email = "simon.blackburn@mila.quebec"},
    {name = "Bruno Rousseau", email = "rousseau.bruno@mila.quebec"},
]
dependencies = [
    "black>=24.10.0",
    "comet-ml>=3.47.0",
    "datasets==2.17.1",
    "deepdiff==7.0.1",
    "einops==0.8.0",
    "flake8-docstrings==1.6.0",
    "flake8==4.0.1",
    "gitpython==3.1.27",
    "hydra-core==1.3.2",
    "isort==5.13.2",
    "jinja2==3.1.2",
    "jupyter==1.0.0",
    "kaleido==0.2.1",
    "lammps>=2024.8.29.1.0",
    "mace-torch==0.3.4",
    "maml==2023.9.9",
    "matplotlib==3.8.3",
    "monty==2024.2.2",
    "myst-parser==2.0.0",
    "orion>=0.2.7",
    "ovito==3.10.6.post2",
    "pip>=24.2",
    "pyarrow==15.0.1",
    "pykeops==2.2.3",
    "pymatgen==2024.2.23",
    "pytest-cov==3.0.0",
    "pytest-mock==3.12.0",
    "pytest-xdist>=3.6.1",
    "pytest==8.3.3",
    "pytorch-lightning>=2.4.0",
    "pytype==2024.2.13",
    "pyyaml==6.0.1",
    "rich==13.7.1",
    "sphinx-autoapi==3.0.0",
    "sphinx-rtd-theme==2.0.0",
    "sphinx==7.2.6",
    "sphinxcontrib-katex==0.8.6",
    "sphinxcontrib-napoleon==0.7",
    "tensorboard==2.16.2",
    "torch-geometric==2.5.3",
    "torch==2.2.0",
    "torchode==0.2.0",
    "torchsde==0.2.6",
    "tqdm==4.64.0",
]

[build-system]
requires = ["hatchling"]
build-backend = "hatchling.build"

[tool.pytest.ini_options]
testpaths = ["tests/"]
norecursedirs = "__pycache__"
markers = ["slow", "not_on_github"]