🤖 Bump RDKit version to Release_2025_03_4 (#133) [skip ci]

* Set RDKit version to Release_2025_03_4

* Change directory here to prevent circular imports

* Fix stubs

* Bump cibuidlwheel

* Enable Python 3.14 builds

* Add 3.14 and typos. [skip ci]

* Fix build error for arm64 on MacOS

---------

Co-authored-by: Create or Update Pull Request Action <[email protected]>
Co-authored-by: Christopher Kuenneth <[email protected]>

Author: 3 people

.circleci/config.yml

@@ -18,7 +18,7 @@ jobs:
             CIBW_ARCHS: aarch64
 
           command: |
-            python3 -m pip install cibuildwheel==3.0.0
+            python3 -m pip install cibuildwheel==3.1.1
             python3 -m cibuildwheel --output-dir wheelhouse
       - store_artifacts:
           path: wheelhouse/
@@ -51,7 +51,7 @@ workflows:
       - linux-arm64-wheels:
           matrix:
             parameters:
-              python-version: ["39", "310", "311", "312", "313"]
+              python-version: ["39", "310", "311", "312", "313", "314"]
       # - osx-wheels:
       #     matrix:
       #       parameters:

.github/workflows/wheels.yml

@@ -46,6 +46,10 @@ jobs:
             python: 313
             bitness: 64
             platform_id: win_amd64
+          - os: windows-2022
+            python: 314
+            bitness: 64
+            platform_id: win_amd64
 
           # Linux 64 bit Intel: x86_64
           - os: ubuntu-latest
@@ -68,6 +72,10 @@ jobs:
             python: 313
             bitness: 64
             platform_id: manylinux_x86_64
+          - os: ubuntu-latest
+            python: 314
+            bitness: 64
+            platform_id: manylinux_x86_64
 
           # Linux 64 bit ARM: aarch64 (on Circle CI)
 
@@ -92,6 +100,10 @@ jobs:
             bitness: 64
             python: 313
             platform_id: macosx_arm64
+          - os: macos-14
+            bitness: 64
+            python: 314
+            platform_id: macosx_arm64
 
           # MacOS 64 bit Intel: x86_64
           - os: macos-13
@@ -114,6 +126,10 @@ jobs:
             bitness: 64
             python: 313
             platform_id: macosx_x86_64
+          - os: macos-13
+            bitness: 64
+            python: 314
+            platform_id: macosx_x86_64
 
     steps:
       - uses: actions/checkout@v4
@@ -158,7 +174,7 @@ jobs:
             cd C:\\rdkit
             echo "C:\\libs" >> $GITHUB_PATH
           fi
-          python -m pip install cibuildwheel==3.0.0
+          python -m pip install cibuildwheel==3.1.1
           python -m cibuildwheel --output-dir wheelhouse
         shell: bash
 

README.md

@@ -18,13 +18,13 @@ Please open an issue if you find something missing or not working as expected.
 ![GitHub Repo stars](https://img.shields.io/github/stars/kuelumbus/rdkit-pypi?style=for-the-badge&logo=github)
 ## Available Builds
 
-| OS      | Arch    | Bit | Conditions                                          | 3.8            | 3.9 | 3.10 | 3.11 | 3.12 | 3.13 | CI             |
-| ------- | ------- | --- | --------------------------------------------------- | -------------- | --- | ---- | ---- | ---- | ---- | -------------- |
-| Linux   | intel   | 64  | glibc >= 2.28 (e.g., Ubuntu 18.04+, CentOS 6+, ...) | last: 2024.3.5 | ✔️   | ✔️    | ✔️    | ✔️    | ✔️    | Github Actions |
-| Linux   | aarch64 | 64  | glibc >= 2.28 (e.g., Raspberry Pi, ...)             | last: 2024.3.5 | ✔️   | ✔️    | ✔️    | ✔️    | ✔️    | Circle CI      |
-| macOS   | intel   | 64  | >= macOS 10.15                                      | last: 2024.3.5 | ✔️   | ✔️    | ✔️    | ✔️    | ✔️    | Github Actions |
-| macOS   | armv8   | 64  | >= macOS 11, M1 hardware                            | last: 2024.3.5 | ✔️   | ✔️    | ✔️    | ✔️    |  ✔️   | Github Actions |
-| Windows | intel   | 64  |                                                     | last: 2024.3.5 | ✔️   | ✔️    | ✔️    | ✔️    | ✔️    | Github Actions |
+| OS      | Arch    | Bit | Conditions                                          | 3.8            | 3.9 | 3.10 | 3.11 | 3.12 | 3.13 | 3.14 | CI             |
+| ------- | ------- | --- | --------------------------------------------------- | -------------- | --- | ---- | ---- | ---- | ---- | ---- | -------------- |
+| Linux   | intel   | 64  | glibc >= 2.28 (e.g., Ubuntu 18.04+, CentOS 6+, ...) | last: 2024.3.5 | ✔️   | ✔️    | ✔️    | ✔️    | ✔️    | ✔️    | Github Actions |
+| Linux   | aarch64 | 64  | glibc >= 2.28 (e.g., Raspberry Pi, ...)             | last: 2024.3.5 | ✔️   | ✔️    | ✔️    | ✔️    | ✔️    | ✔️    | Circle CI      |
+| macOS   | intel   | 64  | >= macOS 10.15                                      | last: 2024.3.5 | ✔️   | ✔️    | ✔️    | ✔️    | ✔️    | ✔️    | Github Actions |
+| macOS   | armv8   | 64  | >= macOS 11, M-Hardware                             | last: 2024.3.5 | ✔️   | ✔️    | ✔️    | ✔️    | ✔️    | ✔️    | Github Actions | 
+| Windows | intel   | 64  |                                                     | last: 2024.3.5 | ✔️   | ✔️    | ✔️    | ✔️    | ✔️    | ✔️    | Github Actions |
 
 ## Installation
 
@@ -55,4 +55,4 @@ cd rdkit-pypi
 CIBW_BUILD=cp39-manylinux_x86_64 python3 -m cibuildwheel --platform linux --output-dir wheelhouse --config-file pyproject.toml
 ```
 
-Replace `cp39-manylinux_x86_64` with `cp310-manylinux_x86_64`, `cp311-manylinux_x86_64`, or `cp312-manylinux_x86_64` to build for different Python
+Replace `cp39-manylinux_x86_64` with `cp310-manylinux_x86_64`, `cp311-manylinux_x86_64`, `cp312-manylinux_x86_64`,  `cp313-manylinux_x86_64`, or  `cp314-manylinux_x86_64` to build for different Python

pyproject.toml

@@ -13,8 +13,7 @@ build-backend = "setuptools.build_meta"
 
 [tool.cibuildwheel]
 
-build-verbosity = "1"
-# build-frontend = { name = "build[uv]"}
+build-verbosity = 1
 # test
 test-requires = "pytest"
 test-command = "pytest --exitfirst --verbose --failed-first {package}/tests"
@@ -24,6 +23,7 @@ test-command = "pytest --exitfirst --verbose --failed-first {package}/tests"
 manylinux-x86_64-image = "quay.io/pypa/manylinux_2_28_x86_64:latest"
 manylinux-aarch64-image = "quay.io/pypa/manylinux_2_28_aarch64:latest"
 
+build-frontend = { name = "pip", args = ["--no-clean"] }
 
 [tool.cibuildwheel.linux]
 before-all = [

setup.py

@@ -12,7 +12,7 @@
 from setuptools.command.build_ext import build_ext as build_ext_orig
 
 # RDKit version to build (tag from github repository)
-rdkit_tag = "Release_2025_03_3"
+rdkit_tag = "Release_2025_03_4"
 
 with open("README.md", "r", encoding="utf-8") as fh:
     long_description = fh.read()
@@ -294,10 +294,10 @@ def to_win_path(pt: Path):
                 f"-DCMAKE_OSX_ARCHITECTURES=arm64",
                 f"-DCMAKE_VERBOSE_MAKEFILE=ON" # Increase verbosity
             ]
-            # for python 3.13 macOS ARM64, 'CFLAGS', 'LDFLAGS', 'LDSHARED', 'BLDSHARED'  contains '-arch x86_64'
+            # for python 3.13 and 3.14 macOS ARM64, 'CFLAGS', 'LDFLAGS', 'LDSHARED', 'BLDSHARED'  contains '-arch x86_64'
             #  see https://github.com/rdkit/rdkit/blob/498f57a4eb99a67d842cbc3f89f94b302f398a11/CMakeLists.txt#L376C59-L376C95
             # remove "-arch x86_64" from PYTHON_LDSHARED
-            if "cp313" in os.environ["CIBW_BUILD"]:
+            if "cp313" in os.environ["CIBW_BUILD"] or "cp314" in os.environ["CIBW_BUILD"]:
                 old =  '${Python3_EXECUTABLE} -c "import sysconfig; print(sysconfig.get_config_var(\'LDSHARED\').lstrip().split(\' \', 1)[1])"'
                 new = '${Python3_EXECUTABLE} -c "import sysconfig; print(sysconfig.get_config_var(\'LDSHARED\').lstrip().split(\' \', 1)[1].replace(\'-arch x86_64\', \'\'))"'
                 replace_all("CMakeLists.txt", old, new)
@@ -438,6 +438,7 @@ def to_win_path(pt: Path):
         with open(stubs_error_file, "r") as fin:
             print(fin.read(), file=sys.stderr)
 
+        # Change directory here 
         os.chdir(str(cwd))
 
         # Copy RDKit and additional files to the wheel path