From 9ea01a844152ce83e02098132da6f16d50f75702 Mon Sep 17 00:00:00 2001 From: Andrew Dirksen Date: Wed, 11 Sep 2024 13:30:35 -0700 Subject: [PATCH] get test/test.bash running again - pin rdkit to just before they started generating thier own stubs - pin pyright to just before it started failing (future prs might update pyright) - swap out setup.py for a poetry-based build - update mypy and fix the small issue it detected in rdGeometry --- .gitignore | 4 +- pyproject.toml | 26 ++ rdkit-stubs/Geometry/rdGeometry.pyi | 3 +- setup.py | 47 ---- test/poetry.lock | 416 ++++++++++++++-------------- test/pyproject.toml | 5 +- test/test.bash | 2 + 7 files changed, 241 insertions(+), 262 deletions(-) create mode 100644 pyproject.toml delete mode 100644 setup.py diff --git a/.gitignore b/.gitignore index 788b7be..0cb3d69 100644 --- a/.gitignore +++ b/.gitignore @@ -1,7 +1,5 @@ -Pipfile -Pipfile.lock build rdkit_stubs.egg-info dist/ __pycache__/ - +/poetry.lock diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..3c778cf --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,26 @@ +[tool.poetry] +name = "rdkit-stubs" +version = "0.7" +description = "type stubs for rdkit" +authors = [ + "Andrew Dirksen ", + "Ryan Rightmer ", +] +license = "MIT OR Apache-2.0" +readme = "README.md" +homepage = "https://github.com/postera-ai/rdkit-stubs" +keywords = ["stubs", "rdkit", "typing"] +classifiers = [ + "Development Status :: 1 - Planning", + "Typing :: Stubs Only", + "Programming Language :: Python :: 3.10", +] +packages = [{ include = "rdkit-stubs" }] +include = ["rdkit-stubs/**/*.pyi"] + +[tool.poetry.dependencies] +python = "^3.10" + +[build-system] +requires = ["poetry-core"] +build-backend = "poetry.core.masonry.api" diff --git a/rdkit-stubs/Geometry/rdGeometry.pyi b/rdkit-stubs/Geometry/rdGeometry.pyi index 0f6979f..75196cd 100644 --- a/rdkit-stubs/Geometry/rdGeometry.pyi +++ b/rdkit-stubs/Geometry/rdGeometry.pyi @@ -122,8 +122,7 @@ class PointND: def __getinitargs__(cls, RDGeom) -> Any: ... @classmethod def __getitem__(cls, RDGeom, int) -> Any: ... - @classmethod - def __getstate__(cls, RDGeom) -> Any: ... + def __getstate__(self) -> Any: ... @classmethod def __iadd__(cls, boost, RDGeom) -> Any: ... @classmethod diff --git a/setup.py b/setup.py deleted file mode 100644 index 1d5fd9f..0000000 --- a/setup.py +++ /dev/null @@ -1,47 +0,0 @@ -import os -from collections.abc import Iterable -from pathlib import Path -from typing import List - -from setuptools import setup - - -def walk_files(root_dir: Path) -> Iterable[Path]: - for root, dirs, files in os.walk(root_dir): - _ = dirs - for filename in files: - yield Path(root) / filename - - -def list_package_files() -> List[str]: - root = Path("rdkit-stubs") - return sorted( - str(filepath.relative_to(root)) - for filepath in walk_files(root) - if filepath.suffix == ".pyi" - ) - - -long_description = (Path(__file__).parent.resolve() / "README.md").read_text( - encoding="utf-8" -) - - -setup( - name="rdkit-stubs", - version="0.7", - description="type stubs for rdkit", - author="Andrew Dirksen, Ryan Rightmer", - author_email="andrew@dirksen.com, rrightmer@gmail.com", - license="MIT OR Apache-2.0", - url="https://github.com/postera-ai/rdkit-stubs", - packages=["rdkit-stubs"], - package_data={"rdkit-stubs": list_package_files()}, - classifiers=[ - "Development Status :: 1 - Planning", - "Typing :: Stubs Only", - "Programming Language :: Python :: 3.10", - ], - install_requires=["rdkit"], - long_description=long_description, -) diff --git a/test/poetry.lock b/test/poetry.lock index 5aebc10..ac9a52a 100644 --- a/test/poetry.lock +++ b/test/poetry.lock @@ -1,4 +1,4 @@ -# This file is automatically @generated by Poetry 1.8.3 and should not be changed by hand. +# This file is automatically @generated by Poetry 1.7.1 and should not be changed by hand. [[package]] name = "colorama" @@ -13,13 +13,13 @@ files = [ [[package]] name = "exceptiongroup" -version = "1.1.1" +version = "1.2.2" description = "Backport of PEP 654 (exception groups)" optional = false python-versions = ">=3.7" files = [ - {file = "exceptiongroup-1.1.1-py3-none-any.whl", hash = "sha256:232c37c63e4f682982c8b6459f33a8981039e5fb8756b2074364e5055c498c9e"}, - {file = "exceptiongroup-1.1.1.tar.gz", hash = "sha256:d484c3090ba2889ae2928419117447a14daf3c1231d5e30d0aae34f354f01785"}, + {file = "exceptiongroup-1.2.2-py3-none-any.whl", hash = "sha256:3111b9d131c238bec2f8f516e123e14ba243563fb135d3fe885990585aa7795b"}, + {file = "exceptiongroup-1.2.2.tar.gz", hash = "sha256:47c2edf7c6738fafb49fd34290706d1a1a2f4d1c6df275526b62cbb4aa5393cc"}, ] [package.extras] @@ -38,48 +38,49 @@ files = [ [[package]] name = "mypy" -version = "1.2.0" +version = "1.11.2" description = "Optional static typing for Python" optional = false -python-versions = ">=3.7" +python-versions = ">=3.8" files = 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a/test/pyproject.toml +++ b/test/pyproject.toml @@ -6,9 +6,10 @@ authors = ["Your Name "] [tool.poetry.dependencies] python = "^3.10" -mypy = "^1.2.0" +mypy = "^1.11.2" pyright = "^1.1.306" -rdkit = "^2023.3.1" +rdkit = "=2023.09.5" +numpy = "1.26.4" pytest = "^7.3.1" rdkit-stubs = { path = "..", develop = true } diff --git a/test/test.bash b/test/test.bash index aa9264f..5658c1e 100755 --- a/test/test.bash +++ b/test/test.bash @@ -8,6 +8,8 @@ cd "$parent" poetry install +export PYRIGHT_PYTHON_FORCE_VERSION="1.1.338" + # typecheck and run tests in this directory poetry run pyright . poetry run mypy .