mirror of
https://github.com/OpenFreeEnergy/openfe.git
synced 2026-06-04 14:14:22 +08:00
87 lines
1.9 KiB
TOML
87 lines
1.9 KiB
TOML
[build-system]
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requires = [
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"setuptools>=61.2",
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"versioningit",
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]
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build-backend = "setuptools.build_meta"
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[project]
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name = "openfe"
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description = ""
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readme = "README.md"
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authors = [{name = "The OpenFE developers", email = "openfe@omsf.io"}]
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license = {text = "MIT"}
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classifiers = [
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"Development Status :: 1 - Planning",
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"Intended Audience :: Science/Research",
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"License :: OSI Approved :: MIT License",
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"Operating System :: POSIX",
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"Operating System :: Microsoft :: Windows",
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"Programming Language :: Python :: 3",
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"Topic :: Scientific/Engineering :: Bio-Informatics",
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"Topic :: Scientific/Engineering :: Chemistry",
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]
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urls = {Homepage = "https://github.com/OpenFreeEnergy/openfe"}
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requires-python = ">= 3.10"
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dependencies = [
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"numpy",
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"networkx",
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"click",
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"plugcli",
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"packaging",
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]
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dynamic = ["version"]
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[project.optional-dependencies]
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test = [
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"pytest",
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"pytest-xdist",
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]
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[project.scripts]
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openfe = "openfecli.cli:main"
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[tool.setuptools]
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zip-safe = false
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include-package-data = true
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license-files = ["LICENSE"]
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[tool.setuptools.packages]
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find = {namespaces = false}
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[tool.setuptools.package-data]
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openfe = ['"./openfe/tests/data/lomap_basic/toluene.mol2"']
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[tool.mypy]
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files = "openfe"
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ignore_missing_imports = true
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[tool.coverage.run]
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omit = [
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"openfe/due.py",
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"*/tests/dev/*py",
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"*/tests/protocols/test_openmm_rfe_slow.py"
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]
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[tool.coverage.report]
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exclude_lines = [
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'if __name__ == "__main__"',
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"pragma: no cover",
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"pragma: no-cover",
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"-no-cov",
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"raise NotImplementedError",
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]
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[tool.versioningit]
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default-version = "1+unknown"
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[tool.versioningit.format]
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distance = "{base_version}+{distance}.{vcs}{rev}"
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dirty = "{base_version}+{distance}.{vcs}{rev}.dirty"
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distance-dirty = "{base_version}+{distance}.{vcs}{rev}.dirty"
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[tool.versioningit.vcs]
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method = "git"
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match = ["*"]
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default-tag = "0.0.0"
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