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Switch back to using
pyproject.toml to build (#169)
* Switch back to using `pyproject.toml` to build * Update CHANGELOG * Fix typo * Use `pip install` * Update .github/workflows/gh-ci.yaml Co-authored-by: Lily Wang <[email protected]> * Update .github/workflows/gh-ci.yaml * switch hyphen to underscore in check * Cleanup --------- Co-authored-by: Lily Wang <[email protected]> Co-authored-by: Lily Wang <[email protected]>
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,69 @@ | ||
| [build-system] | ||
| requires = [ | ||
| "setuptools", | ||
| "versioneer[toml]==0.29", | ||
| "wheel", | ||
| ] | ||
| build-backend = "setuptools.build_meta" | ||
|
|
||
| [project] | ||
| name = "openff-nagl" | ||
| description = "A playground for applying graph convolutional networks to molecules." | ||
| readme = "README.md" | ||
| license = { file = "LICENSE" } | ||
| authors = [ | ||
| {name = "Lily Wang", email = "[email protected]"}, | ||
| ] | ||
| maintainers = [ | ||
| {name = "Lily Wang", email = "[email protected]"}, | ||
| ] | ||
| requires-python = ">=3.10" | ||
| dynamic = ["version"] | ||
|
|
||
| [tool.setuptools.packages] | ||
| find = {} | ||
|
|
||
| [project.optional-dependencies] | ||
| test = [ | ||
| "pytest>=6.0", | ||
| "pytest-xdist>=2.5", | ||
| "pytest-cov>=3.0", | ||
| ] | ||
| doc = [ | ||
| "sphinx>=1.8", | ||
| "openff-sphinx-theme @ git+https://github.com/openforcefield/openff-sphinx-theme.git@main", | ||
| ] | ||
|
|
||
| [project.scripts] | ||
| openff-nagl = "openff.nagl.cli:cli" | ||
|
|
||
| [project.urls] | ||
| source = "https://github.com/openforcefield/openff-nagl" | ||
| documentation = "https://docs.openforcefield.org/projects/nagl/" | ||
|
|
||
| [tool.pytest.ini_options] | ||
| testpaths = [ | ||
| "openff/nagl/tests", | ||
| ] | ||
|
|
||
| [tool.versioneer] | ||
| VCS = "git" | ||
| style = "pep440" | ||
| versionfile_source = "openff/nagl/_version.py" | ||
| versionfile_build = "openff/nagl/_version.py" | ||
| tag_prefix = "v" | ||
| parentdir_prefix = "openff-nagl-" | ||
|
|
||
| [tool.coverage.run] | ||
| omit = [ | ||
| "*/*/_tests/*", | ||
| "openff/nagl/_version.py", | ||
| ] | ||
|
|
||
| [tool.coverage.report] | ||
| exclude_lines = [ | ||
| "pragma: no cover", | ||
| "if TYPE_CHECKING:", | ||
| "raise NotImplementedError", | ||
| "@overload", | ||
| ] |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,59 +1,18 @@ | ||
| # Helper file to handle all configs | ||
|
|
||
| [coverage:run] | ||
| # .coveragerc to control coverage.py and pytest-cov | ||
| omit = | ||
| # Omit the tests | ||
| */*/tests/* | ||
| # Omit generated versioneer | ||
| openff/nagl/_version.py | ||
|
|
||
| [coverage:report] | ||
| exclude_lines = | ||
| pragma: no cover | ||
| if TYPE_CHECKING: | ||
|
|
||
| [isort] | ||
| multi_line_output = 3 | ||
| include_trailing_comma = True | ||
| force_grid_wrap = 0 | ||
| use_parentheses = True | ||
| line_length = 80 | ||
|
|
||
|
|
||
| [yapf] | ||
| # YAPF, in .style.yapf files this shows up as "[style]" header | ||
| COLUMN_LIMIT = 80 | ||
| INDENT_WIDTH = 4 | ||
| USE_TABS = False | ||
|
|
||
| [flake8] | ||
| # Flake8, PyFlakes, etc | ||
| max-line-length = 80 | ||
| exclude = versioneer.py | ||
|
|
||
| [versioneer] | ||
| # Automatic version numbering scheme | ||
| VCS = git | ||
| style = pep440 | ||
| versionfile_source = openff/nagl/_version.py | ||
| versionfile_build = openff/nagl/_version.py | ||
| tag_prefix = v | ||
|
|
||
| [aliases] | ||
| test = pytest | ||
|
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| [tool:pytest] | ||
| testpaths = openff/nagl/tests | ||
|
|
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| [build_sphinx] | ||
| all-files = 1 | ||
| source-dir = docs/ | ||
| build-dir = docs/_build | ||
| warning-is-error = 1 | ||
|
|
||
| [options] | ||
| packages = find_namespace: | ||
|
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| [options.packages.find] | ||
| include = ["openff.*"] |