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|
[build-system]
# Minimum requirements for the build system to execute
requires = [
"Cython>=0.28",
"packaging",
# numpy requirement for wheel builds for distribution on PyPI - building
# against 2.x yields wheels that are also compatible with numpy 1.x at
# runtime.
# Note that building against numpy 1.x works fine too - users and
# redistributors can do this by installing the numpy version they like and
# disabling build isolation.
"numpy>=2.0.0",
# Set to minimum version of setuptools that allows pyproject.toml
"setuptools >= 40.9.0",
"wheel",
]
build-backend = "setuptools.build_meta"
[project]
name = "MDAnalysis"
dynamic = ['version', 'readme']
license = {file = "LICENSE"}
description = "An object-oriented toolkit to analyze molecular dynamics trajectories."
authors = [
{name = 'MDAnalysis Development Team', email = 'mdanalysis@numfocus.org'}
]
maintainers = [
{name = 'MDAnalysis Core Developers', email = 'mdanalysis@numfocus.org'}
]
requires-python = ">=3.11"
dependencies = [
'numpy>=1.26.0',
'GridDataFormats>=0.4.0',
'mmtf-python>=1.0.0',
'joblib>=0.12',
'scipy>=1.5.0',
'matplotlib>=1.5.1',
'tqdm>=4.43.0',
'threadpoolctl',
'packaging',
'filelock',
'mda-xdrlib',
]
keywords = [
"python", "science", "chemistry", "biophysics", "molecular-dynamics",
"computational-chemistry", "molecular-simulation", "analysis",
"trajectory-analysis",
]
classifiers = [
'Development Status :: 6 - Mature',
'Environment :: Console',
'Intended Audience :: Science/Research',
'License :: OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)',
'Operating System :: POSIX',
'Operating System :: MacOS :: MacOS X',
'Operating System :: Microsoft :: Windows',
'Programming Language :: Python',
'Programming Language :: Python :: 3.11',
'Programming Language :: Python :: 3.12',
'Programming Language :: Python :: 3.13',
'Programming Language :: Python :: 3.14',
'Programming Language :: C',
'Topic :: Scientific/Engineering',
'Topic :: Scientific/Engineering :: Bio-Informatics',
'Topic :: Scientific/Engineering :: Chemistry',
'Topic :: Software Development :: Libraries :: Python Modules',
]
[project.optional-dependencies]
extra_formats = [
"netCDF4>=1.0",
"h5py>=2.10",
"chemfiles>=0.10",
"parmed",
"pyedr>=0.7.0",
"pytng>=0.2.3",
"gsd>3.0.0",
"rdkit>=2022.09.1",
"imdclient>=0.2.2",
]
analysis = [
"biopython>=1.80",
"seaborn",
"scikit-learn",
"tidynamics>=1.0.0",
'networkx>=2.0',
'waterdynamics',
'pathsimanalysis',
'mdahole2',
]
doc = [
"sphinx",
"sphinx-sitemap",
"mdanalysis-sphinx-theme>=1.3.0",
"sphinxcontrib-bibtex",
"pybtex",
"pybtex-docutils",
]
parallel = [
"dask",
]
[project.urls]
Homepage = "https://www.mdanalysis.org"
Download = "https://github.com/MDAnalysis/mdanalysis/releases"
Documentation = "https://docs.mdanalysis.org/"
"User Guide" = "https://userguide.mdanalysis.org/"
"Issue Tracker" = "https://github.com/mdanalysis/mdanalysis/issues"
"Github Discussions" = "https://github.com/MDAnalysis/mdanalysis/discussions"
Discord = "https://discord.com/channels/807348386012987462/"
Blog = "https://www.mdanalysis.org/blog/"
Source = 'https://github.com/mdanalysis/mdanalysis'
[tool.setuptools]
# as a zipped egg the *.so files are not found (at
# least in Ubuntu/Linux)
zip-safe = false
[tool.setuptools.packages]
find = {}
[tool.setuptools.package-data]
MDAnalysis = [
'analysis/data/*.npy',
]
[tool.black]
line-length = 79
target-version = ['py311', 'py312', 'py313']
extend-exclude = '''
(
__pycache__
| MDAnalysis/coordinates/DCD\.py
| MDAnalysis/coordinates/TRJ\.py
| MDAnalysis/coordinates/__init__\.py
| MDAnalysis/analysis/hydrogenbonds/hbond_analysis\.py
| MDAnalysis/coordinates/DLPoly\.py
| MDAnalysis/coordinates/TRZ\.py
| MDAnalysis/coordinates/__init__\.py
| MDAnalysis/coordinates/base\.py
| MDAnalysis/topology/tpr/utils\.py
| MDAnalysis/coordinates/MMCIF\.py
| MDAnalysis/topology/MMCIFParser\.py
| MDAnalysis/topology/PDBParser\.py
| MDAnalysis/topology/__init__\.py
| .*\.pyx
)
'''
required-version = '24'
|
