pyproject.toml

[build-system]
# These are the assumed default build requirements from pip:
# https://pip.pypa.io/en/stable/reference/pip/#pep-517-and-518-support
requires = [
    "setuptools>=44",
    "setuptools-git-versioning<2",
    "wheel>=0.36"]
build-backend = "setuptools.build_meta"

[project]
name = "equisolve"
description = "A package tasked with taking metatensor objects and computing machine learning models using them."
dynamic = ["version"]
authors = [{name = "the equisolve development team"}]
license = {text = "BSD-3-Clause"}
readme = "README.rst"

classifiers = [
    "Development Status :: 4 - Beta",
    "Environment :: Console",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: MIT License",
    "Operating System :: POSIX",
    "Operating System :: MacOS :: MacOS X",
    "Operating System :: Microsoft :: Windows",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.7",
    "Programming Language :: Python :: 3.8",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Topic :: Scientific/Engineering",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
    "Topic :: Software Development :: Libraries :: Python Modules"
]
keywords = [
    "Science",
    "Machine Learning"
]

requires-python = ">=3.7"

dependencies = [
    "metatensor",
    "numpy",
    "scipy",
    "skmatter"
]
[project.optional-dependencies]
torch = ["metatensor[torch]"]

[project.urls]
homepage = "https://lab-cosmo.github.io/equisolve/latest/"
documentation = "https://lab-cosmo.github.io/equisolve/latest/"
repository = "https://github.com/lab-cosmo/equisolve"
issue_tracker = "https://github.com/lab-cosmo/equisolve/issues"

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

# configuration for the isort module
[tool.isort]
profile = "black"
line_length = 88
indent = 4
include_trailing_comma = true
lines_after_imports = 2
known_first_party = "equisolve"

[tool.pytest.ini_options]
testpaths = "tests/**/*.py"