pyproject.toml

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

[project]
name = "wepy"
description = "Weighted Ensemble Framework"
readme = {"file" = "README.org", "content-type" = "text/plain"}
license = "MIT"

authors = [
  { name = "Samuel Lotz", email = "salotz@salotz.info" },
  { name = "Alex Dickson", email = "alexrd@msu.edu" },
  { name = "Tom Dixon" },
  { name = "Robert Hall" },
  { name = "Nicole Roussey" },
]
dynamic = ["version"]

classifiers = [
  "Topic :: Utilities",
  "License :: OSI Approved :: MIT License",
  "Programming Language :: Python :: 3"
]

dependencies = [
    "numpy",
    "h5py>=3",
    "networkx",
    "pandas",
    "dill",
    "click",
    "scipy",
    "geomm",
    "tabulate",
    "jinja2",
    "pint",
    "multiprocessing_logging",
]

[project.optional-dependencies]

md = [
   "mdtraj",
   "openmm_systems==0.0.0",
]

distributed = [
  "dask[bag]",
]

prometheus = [
  "prometheus_client",
  "pympler",
]

graphics = [
  "matplotlib",
  # NOTE: pillow only needed for matplotlib but it needs to be above this
  # version for security reasons. If matplotlib also adds these constraints this
  # can be removed
  "pillow>=10.0.1",
]

[project.urls]

Documentation = "https://adicksonlab.github.io/wepy/index.html"
Source = "https://github.com/ADicksonLab/wepy"
Issues = "https://github.com/ADicksonLab/wepy/issues"

[project.scripts]

wepy = "wepy.__main__:cli"

# NOTE: currently disabled since it requires OpenMM currently to work which is
# not ideal for unit testing

# [project.entry-points.pytest11]
# pytest-wepy = "pytest_wepy"

[tool.interrogate]

fail-under = 100
verbose = 2

[tool.hatch.version]
path = "src/wepy/__about__.py"