pyproject.toml

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

[tool.conda-forge]
# Add conda-forge as a source here
url = "https://conda.anaconda.org/conda-forge"

[project]
name = "pymatgen-io-openmm"
dynamic = ['version', 'readme']
license = {file = "LICENSE"}
description = "A toolkit to analyze solvation structure in molecular dynamics trajectories."
authors = [
    {name = 'Orion Cohen', email = 'orioncohen@gmail.com'},
]
maintainers = [
    {name = 'Orion Cohen', email = 'orioncohen@gmail.com'},
]
requires-python = ">=3.8"

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

dependencies = [
#    "pymatgen>=2022.3.22",
#    "openmm",
#    "numpy",
#    "pytest",
#    "openbabel",
#    "rdkit",
#    "openff-toolkit>=0.12.0",
#    "packmol",
]

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'