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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["setuptools", "versioningit"]
build-backend = "setuptools.build_meta"
# Self-descriptive entries which should always be present
# https://packaging.python.org/en/latest/specifications/declaring-project-metadata/
[project]
name = "ufedmm"
description = "Unified Free Energy Dynamics with OpenMM"
dynamic = ["version"]
readme = "README.md"
authors = [
{ name = "Charlles Abreu", email = "abreu@eq.ufrj.br" }
]
# See https://pypi.org/classifiers/
classifiers = [
"License :: Other/Proprietary License",
"Programming Language :: Python :: 3",
]
requires-python = ">=3.8"
# Declare any run-time dependencies that should be installed with the package.
dependencies = [
# "importlib-resources;python_version<'3.10'",
"numpy",
"scipy",
"pandas",
# "openmm", # This pypi package is not actually OpenMM
"pyyaml",
# "cvpack", # There is no cvpack package on pypi
]
[project.urls]
"Source" = "https://github.com/craabreu/ufedmm/"
"Documentation" = "https://craabreu.github.io/ufedmm/"
[project.optional-dependencies]
test = [
"pytest>=6.1.2",
"pytest-runner"
]
[tool.setuptools]
# This subkey is a beta stage development and keys may change in the future, see https://setuptools.pypa.io/en/latest/userguide/pyproject_config.html for more details
#
# As of version 0.971, mypy does not support type checking of installed zipped
# packages (because it does not actually import the Python packages).
# We declare the package not-zip-safe so that our type hints are also available
# when checking client code that uses our (installed) package.
# Ref:
# https://mypy.readthedocs.io/en/stable/installed_packages.html?highlight=zip#using-installed-packages-with-mypy-pep-561
zip-safe = false
# Let setuptools discover the package in the current directory,
# but be explicit about non-Python files.
# See also:
# https://setuptools.pypa.io/en/latest/userguide/pyproject_config.html#setuptools-specific-configuration
# Note that behavior is currently evolving with respect to how to interpret the
# "data" and "tests" subdirectories. As of setuptools 63, both are automatically
# included if namespaces is true (default), even if the package is named explicitly
# (instead of using 'find'). With 'find', the 'tests' subpackage is discovered
# recursively because of its __init__.py file, but the data subdirectory is excluded
# with include-package-data = false and namespaces = false.
include-package-data = false
[tool.setuptools.packages.find]
namespaces = false
where = ["."]
# Ref https://setuptools.pypa.io/en/latest/userguide/datafiles.html#package-data
[tool.setuptools.package-data]
ufedmm = [
# "py.typed",
"data/alanine-dipeptide.pdb",
]
[tool.versioningit]
default-version = "0+unknown"
[tool.versioningit.format]
distance = "{base_version}+{distance}.{vcs}{rev}"
dirty = "{base_version}+{distance}.{vcs}{rev}.dirty"
distance-dirty = "{base_version}+{distance}.{vcs}{rev}.dirty"
[tool.versioningit.vcs]
# The method key:
method = "git" # <- The method name
# Parameters to pass to the method:
match = ["v*"]
default-tag = "0.0.0"
[tool.versioningit.write]
file = "ufedmm/_version.py"
[tool.isort]
profile = "black"
[tool.flake8]
max-line-length = 88
ignore = "E203,W503"
[tool.pytest.ini_options]
minversion = "7.0"
addopts = "-v -ra --doctest-modules --cov=ufedmm --cov-report=term --cov-report=html"
testpaths = ["ufedmm"]