pyproject.toml

[project]
name = "PyEMMA"
version = "0.1.0"
description = "EMMA (Emma's Markov Model Algorithms)"
readme = "README.rst"
license = { file = "LICENSE.txt" }
authors = [
    { name = "Benjamin Trendelkamp-Schroer" },
    { name = "Christoph Wehmeyer" },
    { name = "Fabian Paul" },
    { name = "Frank Noe" },
    { name = "Guillermo Pé,re,z-Hernández" },
    { name = "Martin K. Sc,he,rer" },
    { name = "Moritz Hoffm,ann" },
    { name = "Jan-Hendrik Prinz" },            # end of authors, start of contributors
    { name = "Alexandra La Fleur" },
    { name = "Antonia Mey" },
    { name = "Ariel Rokem" },
    { name = "Francesco Bonazzi" },
    { name = "Ismael Rodriguez Espigares" },
    { name = "John Chodera" },
    { name = "Josh Fass" },
    { name = "Stephan Doerr" },
    { name = "@vargaslo" },
    { name = "Simon Olsson" },
    { name = "Brooke Husic" },
    { name = "Tim Hempel" },
    { name = "Sander Roet" },
    { name = "Sebastian Falkner" },
    { name = "Finn Krein" },
    { name = "Wei-Tse Hsu" },
    { name = "Côme Cattin" },
]

requires-python = ">=3.9"
dependencies = [
    "anywidget>=0.9.13",
    "bokeh>=3.4.3",
    "cython>=3.0.11",
    "dask[dataframe]>=2024.8.0",
    "deeptime>=0.4.4",
    "fuzzywuzzy>=0.18.0",
    "h5py>=3.12.1",
    "hdbscan>=0.8.40",
    "matplotlib>=3.9.4",
    "mdshare>=0.4.2",
    "mdtraj==1.10",
    "multiprocess>=0.70.17",
    "nbformat>=5.10.4",
    "numpy<2.0.0",
    "pip>=25.0",
    "plotly>=6.0.0",
    "pybind11>=2.13.6",
    "python-mnist>=0.7",
    "pyyaml>=6.0.2",
    "scipy>=1.13.1",
    "seaborn>=0.13.2",
    "setuptools>=75.8.0",
    "sympy>=1.13.3",
    "tabulate>=0.9.0",
    "torch>=2.4.1",
    "tqdm>=4.67.1",
    "umap-learn[plot]>=0.5.7",
    "wheel>=0.45.1",
]

[build-system]
requires = [
    # "versioneer",
    "cython>=3.0.11",
    "deeptime>=0.4.4",
    "mdtraj==1.10",
    "numpy<2.0.0",
    "pip>=25.0",
    "pybind11>=2.13.6",
    "scipy>=1.13.1",
    "setuptools>=75.8.0",
    "wheel>=0.45.1",
]
build-backend = "setuptools.build_meta"

[dependency-groups]
dev = [
    "ipykernel>=6.29.5",
    "ipywidgets==7.7.1",
]