🤖 Bump RDKit version to Release_2024_03_2 (#100)

* Set RDKit version to Release_2024_03_2

* Merge branch 'main' into bump-rdkit-Release_2024_03_2

* Drop the cherry picking code again

* Retire oldest-supported-numpy package

* Update boost version to make compatible with numpy 2

* Fix windows builds

* Enable tmate on fail

* Trigger

* update actions trigger

* Revert changes

* Avoid linking VCRUNTIME140_1

* downgrade boost to 1.78 for windows

* Correct if statement

* set bosot to 1.85   [skip ci]

* tyr boost 1.78 [skip ci]

* Disable tests [skip ci]

* remove

* Skip tests

* Modify names of uploads [skip ci]

* Choose different boost version [skip ci]

* Add numpy 2 patch [skip ci]

* Fix dll search path for windows stubs [skip ci]

* Add Python 3.11 patch back [skip ci]

* Fix patch file format

* Bump cibuildwheel to 2.19.1

* Fix code to append to python path

* Use UV build frontend

* Enable macos builds on circle ci

* Fix config

* Fix xcode

* Compile with  numpy <2.0

* Restrict numpy to smaller 2.0

* Fix

---------

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>
Co-authored-by: Chris Kuenneth <44866753+kuelumbus@users.noreply.github.com>

.circleci/config.yml

@@ -25,15 +25,36 @@ jobs:
       - store_artifacts:
           path: wheelhouse/
 
+  osx-wheels:
+    working_directory: ~/osx-wheels
+    macos:
+      xcode: 15.4.0
+    resource_class: macos.m1.medium.gen1
+    parameters:
+      python-version:
+        type: string
+    steps:
+      - checkout
+      - run:
+          name: Build the OS X wheels.
+          environment:
+            CIBW_BUILD: cp<< parameters.python-version >>-macosx_arm64
+
+          command: |
+            pip3 install cibuildwheel==2.17.0
+            cibuildwheel --output-dir wheelhouse
+      - store_artifacts:
+          path: wheelhouse/
+
+
 workflows:
   all-tests:
     jobs:
       - linux-arm64-wheels:
           matrix:
             parameters:
-              python-version:
-                - "38"
-                - "39"
-                - "310"
-                - "311"
-                - "312"
+              python-version: ["38", "39", "310", "311", "312"]
+      - osx-wheels:
+          matrix:
+            parameters:
+              python-version: ["38", "39", "310", "311", "312"]

.github/workflows/wheels.yml

@@ -8,7 +8,7 @@ on:
   pull_request:
 
 
-permissions:
+permissions: 
   contents: write
 
 env:
@@ -26,23 +26,23 @@ jobs:
       matrix:
         include:
           # Window 64 bit
-          - os: windows-2022
+          - os: windows-2019
             python: 38
             bitness: 64
             platform_id: win_amd64
-          - os: windows-2022
+          - os: windows-2019
             python: 39
             bitness: 64
             platform_id: win_amd64
-          - os: windows-2022
+          - os: windows-2019
             python: 310
             bitness: 64
             platform_id: win_amd64
-          - os: windows-2022
+          - os: windows-2019
             python: 311
             bitness: 64
             platform_id: win_amd64
-          - os: windows-2022
+          - os: windows-2019
             python: 312
             bitness: 64
             platform_id: win_amd64
@@ -148,21 +148,21 @@ jobs:
           python -m pip install cibuildwheel==2.17.0
           python -m cibuildwheel --output-dir wheelhouse
         shell: bash
-      
+
       - name: Setup tmate session
         if: ${{ failure() }}
         uses: mxschmitt/action-tmate@v3
-        
+
       - uses: actions/upload-artifact@v4
         if: ${{ runner.os == 'Windows' }}
         with:
-          name: cibw-wheels-${{ matrix.os }}-${{ strategy.job-index }}
+          name: cp${{ matrix.python }}-${{ matrix.platform_id }}-${{ strategy.job-index }}
           path: C:\rdkit\wheelhouse\*.whl
 
       - uses: actions/upload-artifact@v4
         if: ${{ runner.os != 'Windows' }}
         with:
-          name: cibw-wheels-${{ matrix.os }}-${{ strategy.job-index }}
+          name: cp${{ matrix.python }}-${{ matrix.platform_id }}-${{ strategy.job-index }}
           path: ./wheelhouse/*.whl