pyproject.toml

[build-system]
requires = [
  "setuptools",
  "versioneer[toml]",
  "wheel"
]
build-backend = "setuptools.build_meta"

[project]
name = "solvation-analysis"
dynamic = ['version', 'readme']
license = {file = "LICENSE"}
description = "A toolkit to analyze solvation structure in molecular dynamics trajectories."
authors = [
    {name = 'Orion Cohen', email = 'orioncohen@berkeley.edu'}
]
maintainers = [
    {name = 'Orion Cohen', email = 'orioncohen@berkeley.edu'},
    {name = 'Hugo MacDermott-Opeskin', email = 'hugomacdermott@gmail.com'}

]
requires-python = ">=3.8"

keywords = [
    "python", "science", "chemistry", "biophysics", "molecular-dynamics",
    "computational-chemistry", "molecular-simulation", "analysis",
    "trajectory-analysis", "solvation"
]

dependencies = [
    'numpy>=1.20.0',
    'pandas>=2.2',
    'mdanalysis>=2.0.0',
    'pytest',
    'matplotlib',
    'setuptools',
    'scipy',
    'statsmodels',
    'plotly',
    'rdkit'
]

classifiers = [
    'Development Status :: 3 - Alpha',
    'Environment :: Console',
    'Intended Audience :: Science/Research',
    'License :: OSI Approved :: GNU General Public License v2 or later (GPLv2+)',
    'Operating System :: POSIX',
    'Operating System :: MacOS :: MacOS X',
    'Operating System :: Microsoft :: Windows',
    'Programming Language :: Python',
    '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 :: Bio-Informatics',
    'Topic :: Scientific/Engineering :: Chemistry',
    'Topic :: Software Development :: Libraries :: Python Modules',
]


[project.urls]
Documentation = 'https://solvation-analysis.readthedocs.io'
"Issue Tracker" = 'https://github.com/MDAnalysis/solvation-analysis/issues'
Source = 'https://github.com/MDAnalysis/solvation-analysis'