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🤖 Bump RDKit version to Release_2024_09_2 (#117) [skip ci]
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* 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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4 people authored Jan 5, 2025
1 parent e60b262 commit c700bdc
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2 changes: 1 addition & 1 deletion .circleci/config.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -18,7 +18,7 @@ jobs:
CIBW_ARCHS: aarch64

command: |
python3 -m pip install cibuildwheel==2.21.3
python3 -m pip install cibuildwheel==2.22.0
python3 -m cibuildwheel --output-dir wheelhouse
- store_artifacts:
path: wheelhouse/
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12 changes: 6 additions & 6 deletions .github/workflows/wheels.yml
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Expand Up @@ -94,23 +94,23 @@ jobs:
platform_id: macosx_arm64

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

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2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -23,7 +23,7 @@ Please open an issue if you find something missing or not working as expected.
| 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 10.13 | last: 2024.3.5 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions |
| macOS | armv8 | 64 | >= macOS 11, M1 hardware | 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 |

## Installation
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2 changes: 1 addition & 1 deletion pyproject.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@ requires = [
"wheel",
"cmake == 3.31.1",
"numpy",
"conan == 1.64.0",
"conan == 1.66.0",
"ninja",
"pybind11-stubgen",
"Pillow", # required for building the stubs
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34 changes: 18 additions & 16 deletions setup.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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_2024_09_1"
rdkit_tag = "Release_2024_09_2"

with open("README.md", "r", encoding="utf-8") as fh:
long_description = fh.read()
Expand Down Expand Up @@ -196,21 +196,8 @@ def replace_all(file, search_exp, replace_exp):
'find_package(Python3 COMPONENTS Interpreter Development NumPy REQUIRED)',
'find_package(Python3 COMPONENTS Interpreter Development NumPy)',
)



print("---- Conf vars", file=sys.stderr)
print(sysconfig.get_paths(), file=sys.stderr)
print(sysconfig.get_config_vars(), file=sys.stderr)
print("---- Conf vars", file=sys.stderr)



print("---- Conf vars", file=sys.stderr)
print(sysconfig.get_paths(), file=sys.stderr)
print(sysconfig.get_config_vars(), file=sys.stderr)
print("---- Conf vars", file=sys.stderr)



# Define CMake options
options = [
Expand Down Expand Up @@ -294,6 +281,14 @@ 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'
# 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"]:
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)


if "linux" in sys.platform:
# Use ninja for linux builds
Expand All @@ -310,7 +305,7 @@ def to_win_path(pt: Path):
]
else:
cmds = [
f"cmake -S . -B build --debug-find-pkg=Python3 {' '.join(options)} ",
f"cmake -S . -B build -LAH --debug-find-pkg=Python3 {' '.join(options)} ",
"cmake --build build --config Release",
"cmake --install build",
]
Expand All @@ -321,6 +316,13 @@ def to_win_path(pt: Path):
path_site_packages = rdkit_install_path / "lib" / py_name / "site-packages"
if sys.platform == "win32":
path_site_packages = rdkit_install_path / "Lib" / "site-packages"


print("---- Conf vars", file=sys.stderr)
print(sysconfig.get_paths(), file=sys.stderr)
print(sysconfig.get_config_vars(), file=sys.stderr)
print("---- Conf vars", file=sys.stderr)


print("!!! --- CMAKE build command and variables for RDKit", file=sys.stderr)
print(cmds, file=sys.stderr)
Expand Down

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