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🤖 Bump RDKit version to Release_2024_09_2 (#117) [skip ci]
* Set RDKit version to Release_2024_09_2 * 🤖 Bump RDKit version to Release_2024_03_6 (#113) * Set RDKit version to Release_2024_03_6 * Fix boost detection issue with case-sensetive * Add python3 directory hint to cmake * Improve python root path finding. * Typo * Improve Python version detection for win * Add system lib install path of python * typo * Improve finding python 3 on win * Improve python finding for windows * Bump cmake and setupt tools * Add missing comma * improve lib finding * oops * deactivate tmate action * bump cibuildweehl * print config vars * Fix library path for python on win * Try * enable debug mode * give more search pa * Fix path * path * Get windows paths * oops * Fix * fix * try * test * test * Enable debug * t * Fix * test * Verbose output for compilation * verbose * Try 10 * enable find debug * fix * Fix * Clean up an try ninja for windows * Remove ninja on windows --------- Co-authored-by: Create or Update Pull Request Action <create-or-update-pull-request@users.noreply.github.com> Co-authored-by: Christopher Kuenneth <christopher.kuenneth@gmail.com> * 🤖 Bump RDKit version to Release_2024_09_1 (#116) * Set RDKit version to Release_2024_09_1 * 🤖 Bump RDKit version to Release_2024_03_6 (#113) * Set RDKit version to Release_2024_03_6 * Fix boost detection issue with case-sensetive * Add python3 directory hint to cmake * Improve python root path finding. * Typo * Improve Python version detection for win * Add system lib install path of python * typo * Improve finding python 3 on win * Improve python finding for windows * Bump cmake and setupt tools * Add missing comma * improve lib finding * oops * deactivate tmate action * bump cibuildweehl * print config vars * Fix library path for python on win * Try * enable debug mode * give more search pa * Fix path * path * Get windows paths * oops * Fix * fix * try * test * test * Enable debug * t * Fix * test * Verbose output for compilation * verbose * Try 10 * enable find debug * fix * Fix * Clean up an try ninja for windows * Remove ninja on windows --------- Co-authored-by: Create or Update Pull Request Action <create-or-update-pull-request@users.noreply.github.com> Co-authored-by: Christopher Kuenneth <christopher.kuenneth@gmail.com> * Enable Python 3.13 builds in GH actions and circle cci * fix finding python3.11.lib * Fix python 3.13 builds * enable debug for macos * Remove CIBW_ARCHS keyword * Update GithubAction python version. * Update cmake * Specify arm64 for cmake builds * Fix --------- Co-authored-by: Create or Update Pull Request Action <create-or-update-pull-request@users.noreply.github.com> Co-authored-by: github-actions[bot] <41898282+github-actions[bot]@users.noreply.github.com> Co-authored-by: Christopher Kuenneth <christopher.kuenneth@gmail.com> Co-authored-by: Chris Kuenneth <44866753+kuelumbus@users.noreply.github.com> * macOS armv8 for py 3.13 is not available for now * Bump conan to 1.66.0 * set macos runners on GH to macos-13 * cibuildwheel to 2.22.0 * Reset LDFLAGS for MacOS Arm64 py 3.13 * try 2 * Remove x86_64 from LDSHARED * fix quotations * remove -arch x86_64 as additional linking flag * MacOS arm64 for Py 3.13 now available [skip ci] --------- Co-authored-by: Create or Update Pull Request Action <create-or-update-pull-request@users.noreply.github.com> Co-authored-by: github-actions[bot] <41898282+github-actions[bot]@users.noreply.github.com> Co-authored-by: Christopher Kuenneth <christopher.kuenneth@gmail.com> Co-authored-by: Chris Kuenneth <44866753+kuelumbus@users.noreply.github.com>
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‎.circleci/config.yml‎

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@@ -18,7 +18,7 @@ jobs:
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CIBW_ARCHS: aarch64
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command: |
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python3 -m pip install cibuildwheel==2.21.3
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python3 -m pip install cibuildwheel==2.22.0
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python3 -m cibuildwheel --output-dir wheelhouse
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- store_artifacts:
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path: wheelhouse/

‎.github/workflows/wheels.yml‎

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@@ -94,23 +94,23 @@ jobs:
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platform_id: macosx_arm64
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# MacOS 64 bit Intel: x86_64
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- os: macos-12
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- os: macos-13
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bitness: 64
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python: 39
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platform_id: macosx_x86_64
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- os: macos-12
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- os: macos-13
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bitness: 64
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python: 310
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platform_id: macosx_x86_64
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- os: macos-12
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- os: macos-13
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bitness: 64
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python: 311
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platform_id: macosx_x86_64
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- os: macos-12
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- os: macos-13
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bitness: 64
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python: 312
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platform_id: macosx_x86_64
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- os: macos-12
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- os: macos-13
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bitness: 64
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python: 313
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platform_id: macosx_x86_64
@@ -158,7 +158,7 @@ jobs:
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cd C:\\rdkit
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echo "C:\\libs" >> $GITHUB_PATH
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fi
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python -m pip install cibuildwheel==2.21.3
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python -m pip install cibuildwheel==2.22.0
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python -m cibuildwheel --output-dir wheelhouse
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shell: bash
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‎README.md‎

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@@ -23,7 +23,7 @@ Please open an issue if you find something missing or not working as expected.
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| Linux | intel | 64 | glibc >= 2.28 (e.g., Ubuntu 18.04+, CentOS 6+, ...) | last: 2024.3.5 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions |
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| Linux | aarch64 | 64 | glibc >= 2.28 (e.g., Raspberry Pi, ...) | last: 2024.3.5 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Circle CI |
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| macOS | intel | 64 | >= macOS 10.13 | last: 2024.3.5 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions |
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| macOS | armv8 | 64 | >= macOS 11, M1 hardware | last: 2024.3.5 | ✔️ | ✔️ | ✔️ | ✔️ | | Github Actions |
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| macOS | armv8 | 64 | >= macOS 11, M1 hardware | last: 2024.3.5 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions |
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| Windows | intel | 64 | | last: 2024.3.5 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions |
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## Installation

‎pyproject.toml‎

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@@ -4,7 +4,7 @@ requires = [
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"wheel",
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"cmake == 3.31.1",
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"numpy",
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"conan == 1.64.0",
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"conan == 1.66.0",
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"ninja",
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"pybind11-stubgen",
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"Pillow", # required for building the stubs

‎setup.py‎

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from setuptools.command.build_ext import build_ext as build_ext_orig
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# RDKit version to build (tag from github repository)
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rdkit_tag = "Release_2024_09_1"
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rdkit_tag = "Release_2024_09_2"
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with open("README.md", "r", encoding="utf-8") as fh:
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long_description = fh.read()
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'find_package(Python3 COMPONENTS Interpreter Development NumPy REQUIRED)',
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'find_package(Python3 COMPONENTS Interpreter Development NumPy)',
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)
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print("---- Conf vars", file=sys.stderr)
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print(sysconfig.get_paths(), file=sys.stderr)
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print(sysconfig.get_config_vars(), file=sys.stderr)
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print("---- Conf vars", file=sys.stderr)
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print("---- Conf vars", file=sys.stderr)
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print(sysconfig.get_paths(), file=sys.stderr)
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print(sysconfig.get_config_vars(), file=sys.stderr)
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print("---- Conf vars", file=sys.stderr)
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# Define CMake options
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options = [
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f"-DCMAKE_OSX_ARCHITECTURES=arm64",
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f"-DCMAKE_VERBOSE_MAKEFILE=ON" # Increase verbosity
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]
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# for python 3.13 macOS ARM64, 'CFLAGS', 'LDFLAGS', 'LDSHARED', 'BLDSHARED' contains '-arch x86_64'
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# see https://github.com/rdkit/rdkit/blob/498f57a4eb99a67d842cbc3f89f94b302f398a11/CMakeLists.txt#L376C59-L376C95
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# remove "-arch x86_64" from PYTHON_LDSHARED
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if "cp313" in os.environ["CIBW_BUILD"]:
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old = '${Python3_EXECUTABLE} -c "import sysconfig; print(sysconfig.get_config_var(\'LDSHARED\').lstrip().split(\' \', 1)[1])"'
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new = '${Python3_EXECUTABLE} -c "import sysconfig; print(sysconfig.get_config_var(\'LDSHARED\').lstrip().split(\' \', 1)[1].replace(\'-arch x86_64\', \'\'))"'
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replace_all("CMakeLists.txt", old, new)
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if "linux" in sys.platform:
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# Use ninja for linux builds
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]
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else:
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cmds = [
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f"cmake -S . -B build --debug-find-pkg=Python3 {' '.join(options)} ",
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f"cmake -S . -B build -LAH --debug-find-pkg=Python3 {' '.join(options)} ",
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"cmake --build build --config Release",
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"cmake --install build",
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]
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path_site_packages = rdkit_install_path / "lib" / py_name / "site-packages"
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if sys.platform == "win32":
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path_site_packages = rdkit_install_path / "Lib" / "site-packages"
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print("---- Conf vars", file=sys.stderr)
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print(sysconfig.get_paths(), file=sys.stderr)
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print(sysconfig.get_config_vars(), file=sys.stderr)
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print("---- Conf vars", file=sys.stderr)
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print("!!! --- CMAKE build command and variables for RDKit", file=sys.stderr)
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print(cmds, file=sys.stderr)

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