pyproject.toml

[project]
name = "plams"
dynamic = ["version"]
description = "Python Library for Automating Molecular Simulations"
readme = "README.md"
requires-python = ">=3.8"
license = { text = "LGPLv3" }
authors = [
    { name = "Software for Chemistry and Materials", email = "info@scm.com" }
]
maintainers = [
    { name = "Software for Chemistry and Materials", email = "info@scm.com" }
]
classifiers = [
    "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
    "Development Status :: 5 - Production/Stable",
    "Intended Audience :: Science/Research",
    "Operating System :: OS Independent",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3 :: Only",
    "Programming Language :: Python :: 3.8",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3.13",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Topic :: Software Development :: Libraries :: Python Modules",
]
keywords = [
    "molecular modeling",
    "computational chemistry",
    "workflow"
]
dependencies = [
    "numpy>=1.21.2",
    "dill>=0.3.6"
]

[project.optional-dependencies]
chem = [
    "rdkit>=2017",
    "ase>=3.18"
]

ams = [
    "psutil>=5.8.0",
    "py-ubjson>=0.16.1",
    "watchdog>=2.1.8"
]

analysis = [
    "scipy>=1.8.0",
    "matplotlib>=3.5.1",
    "pandas>=1.5.2",
    "networkx>=2.7.1",
    "natsort>=8.1.0",
    "h5py>=3.6.0",
    "ipython>=7.22.0"
]

docs = [
    "sphinx>=6.2.1",
    "sphinx_copybutton>=0.5.2",
    "sphinx_design>=0.5.0",
    "ipython>=7.22.0"
]

examples = [
    "jupyterlab>=3.5.2"
]

dev = [
    "pytest>=7.4.0",
    "coverage>=7.5.3",
    "black==24.8.0",
    "black[jupyter]==24.8.0",
    "flake8==5.0.4",
    "mypy==1.12.0"
]

[project.urls]
Homepage = "https://www.scm.com/doc/plams/"
Documentation = "https://www.scm.com/doc/plams/"
GitHub = "https://github.com/SCM-NV/PLAMS/"
Changelog = "https://github.com/SCM-NV/PLAMS/blob/trunk/CHANGELOG.md"

[build-system]
requires = ["setuptools >= 61.0"]
build-backend = "setuptools.build_meta"

[tool.setuptools]
script-files = ["scripts/plams"]
package-dir = { "scm.plams" = "." }

[tool.setuptools.dynamic]
version = {attr = "version.__version__"}