pyproject.toml

[build-system]
requires = ["hatchling"]
build-backend = "hatchling.build"

[project]
name = "kinisi"
dynamic = ["version"]
description = "Efficient estimation of diffusion processes from molecular dynamics."
readme = "README.md"
authors = [
    {name = "Andrew R. McCluskey", email = "andrew.mccluskey@bristol.ac.uk"}, 
    {name = "Benjamin J. Morgan", email="b.j.morgan@bath.ac.uk"}
]
maintainers = [
    {name = "Andrew R. McCluskey", email = "andrew.mccluskey@bristol.ac.uk"}, 
    {name = "Benjamin J. Morgan", email="b.j.morgan@bath.ac.uk"}
]
license = "MIT"
classifiers = [
    'Development Status :: 4 - Beta',
    'Intended Audience :: Science/Research',
    'License :: OSI Approved :: MIT License',
    'Natural Language :: English',
    'Operating System :: OS Independent',
    '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 :: Chemistry',
    'Topic :: Scientific/Engineering :: Physics'
]
requires-python = ">=3.9"
dependencies = [
    'numpy>=1.26.4',
    'scikit-learn',
    'scipy>=1.9.3',
    'tqdm',
    'uravu>=1.3.0',
    'statsmodels>=0.14.0'
]

[project.optional-dependencies]
dev = [
    'pymatgen',
    'MDAnalysis',
    'coverage',
    'codeclimate-test-reporter',
    'yapf',
    'pytest',
    'pytest-cov',
    'ase',
    'h5py',
    'pyblock'
]
docs = [
    'pymatgen',
    'MDAnalysis',
    'ase',
    'ipykernel',
    'nbsphinx',
    'corner',
    'sphinx_autodoc_typehints',
    'h5py',
    'pymatgen-analysis-diffusion',
    'pydata_sphinx_theme',
    'myst_parser'
]

[project.urls]
homepage = 'https://github.com/bjmorgan/kinisi'
documentation = 'https://kinisi.rtfd.io'

[tool.hatch.build]
include = ['kinisi']

[tool.hatch.version]
path = "kinisi/__init__.py"

[tool.coverage.run]
source = ['kinisi']

[tool.yapf]
based_on_style = 'pep8'
column_limit = 120