pyproject.toml

[build-system]
requires = ["scikit-build-core", "pybind11"]
build-backend = "scikit_build_core.build"

[project]
name = "mir-flare"
version = "1.4.2"
description = "Fast Learning of Atomistic Rare Events"
readme = "README.md"
requires-python = ">=3.7"
authors = [
    { name = "Materials Intelligence Research", email = "mir@g.harvard.edu" },
]
classifiers = [
    "Development Status :: 4 - Beta",
    "License :: OSI Approved :: MIT License",
    "Topic :: Scientific/Engineering :: Artificial Intelligence",
    "Topic :: Scientific/Engineering :: Physics",
]
dependencies = [
    "ase==3.22",
    "nptyping",
    "numba",
    "numpy",
    "pyyaml",
    "scipy",
    "wandb",
]

[project.scripts]
flare-otf = "flare.scripts.otf_train:main"

[project.urls]
Homepage = "https://github.com/mir-group/flare"

[project.optional-dependencies]
tests = [
    "pytest-mock",
    "pytest>=4.6",
    "IPython",
]
dev = [
    "jupyter",
    "memory_profiler",
]
docs = [
    "babel",
    "docutils==0.17.1",
    "nbconvert",
    "nbsphinx",
    "pandoc",
    "pygments==2.15.0",
    "codecov",
    "Sphinx",
    "sphinx-rtd-theme",
    "breathe"
]

[tool.scikit-build]
wheel.packages = ["flare"]