pyproject.toml

[tool.poetry]
name = "pycgtool"
version = "2.0.0-beta.4"
description = "Generate coarse-grained molecular dynamics models from atomistic trajectories."
authors = ["James Graham <j.graham@soton.ac.uk>"]
license = "GPL-3.0-only"

readme = "README.md"
homepage = "https://github.com/jag1g13/pycgtool"
repository = "https://github.com/jag1g13/pycgtool"
documentation = "https://pycgtool.readthedocs.io/en/master/"

keywords = [
    "molecular-dynamics",
]

classifiers = [
    "Development Status :: 4 - Beta",
    "Environment :: Console",
    "Intended Audience :: Science/Research",
    "Topic :: Scientific/Engineering :: Chemistry",
]

[tool.poetry.scripts]
# The actual entrypoint that users will call
pycgtool = "pycgtool.__main__:main"

[tool.poetry.dependencies]
python = "^3.6"
wheel = "^0.35.1"
numpy = [
    { version = "^1.19.1", python = "<3.7" },  # Support for Python 3.6 was dropped in 1.20
    { version = "^1.20.0", python = ">=3.7" }  # But 1.20 should resolve issue with MDTraj on macOS
]
cython = "^0.29.21"
astunparse = "1.6.2"  # See https://github.com/mdtraj/mdtraj/issues/1613
mdtraj = "^1.9.5, !=1.9.6"
rich = "^9.2.0"
mdplus = { version = "^0.0.5", optional = true }

# Extra for building docs
Sphinx = { version = "^3.4.3", optional = true }
sphinx-autoapi = { version = "^1.5.1", optional = true }
sphinx-rtd-theme = { version = "^0.5.1", optional = true }
myst-parser = { version = "^0.13.5", optional = true }

[tool.poetry.dev-dependencies]
prospector = "^1.3.0"
pytest = "^6.0.1"
pytest-cov = "^2.10.1"
yapf = "^0.31.0"
vulture = "^2.1"
rstcheck = "^3.3.1"
flake8 = "^3.8.4"
Sphinx = "^3.4.3"
sphinx-autoapi = "^1.5.1"
sphinx-rtd-theme = "^0.5.1"
myst-parser = "^0.13.5"
tox = "^3.23.0"

[tool.poetry.extras]
backmapping = ["mdplus"]
docs = ["Sphinx", "sphinx-autoapi", "sphinx-rtd-theme", "myst-parser"]

[tool.yapf]
column_limit = 110

[build-system]
requires = ["poetry-core>=1.0.0"]
build-backend = "poetry.core.masonry.api"