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pyproject.toml
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pyproject.toml
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[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 = "[email protected]" }
]
maintainers = [
{ name = "Software for Chemistry and Materials", email = "[email protected]" }
]
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"
]
docs = [
"sphinx>=6.2.1",
"sphinx_copybutton>=0.5.2",
"sphinx_tabs>=3.4.7",
"ipython>=7.22.0"
]
examples = [
"jupyterlab>=3.5.2"
]
dev = [
"pytest>=7.4.0",
"coverage>=7.5.3",
"black>=24",
"black[jupyter]>=24",
"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__"}