pyproject.toml

[build-system]
requires = ["setuptools >= 64", "numpy >= 1.17", "cython"]
build-backend = "setuptools.build_meta"

[project]
name = "aimmd"
version = "0.9.1dev2"
dependencies = ["numpy >= 1.17", "cython",
                "openpathsampling", "mdtraj", "networkx",
                "h5py >= 3",
                "mdanalysis",  # only needed for distributed examples
                "asyncmd",
                ]
requires-python = ">=3.10"
authors = [{ name = "Hendrik Jung", email = "hendrik.jung@biophys.mpg.de"}]
maintainers = [{ name = "Hendrik Jung", email = "hendrik.jung@biophys.mpg.de"}]
description = """aimmd (AI for Molecular Mechanism Discovery) autonomously \
steers (a large number of) molecular dynamics simulations to effciently sample\
 and understand rare transition events."""
readme = "README.md"
keywords = ["science", "MD", "Molecular Dynamics", "molecular-dynamics",
            "Path Sampling", "Transition Path Sampling", "TPS",
            "Machine Learning", "ML", "Artificial Intelligence", "AI",
            "committor", "commitment probability", "reaction coordinate", "RC",
            "high performance computing", "HPC",
            ]
classifiers = [
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "Natural Language :: English",
    "License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)",
    "Operating System :: POSIX :: Linux",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3",
    "Topic :: Scientific/Engineering",
    "Topic :: Scientific/Engineering :: Artificial Intelligence",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
]

[project.optional-dependencies]
#docs = ["sphinx"]  # TODO!
tests = ["pytest", "pytest-asyncio"]
tests-all = ["aimmd[tests]", "coverage", "pytest-cov"]
dev = ["aimmd[tests-all]"] #["aimmd[docs,tests-all]"]

[project.urls]
#Documentation =
Repository = "https://github.com/bio-phys/aimmd.git"
Issues = "https://github.com/bio-phys/aimmd/issues"

[tool.setuptools.packages.find]
where = ["."]
include = ["aimmd*"]
namespaces = false