Releases: kuelumbus/rdkit-pypi
Releases · kuelumbus/rdkit-pypi
2024.9.5
2024.9.4
2024.9.3
2024.9.2
2024.9.1
2024.3.6
What's Changed
- EOL Python 3.8 and update cibuildwheel to 2.20.0 by @kuelumbus in #110
- 🤖 Bump RDKit version to Release_2024_03_6 by @github-actions in #113
Full Changelog: 2024.3.5...2024.3.6
Contributors
kuelumbus
Assets 2
2024.3.5
2024.3.4
Contributors
kuelumbus
Assets 2
2024.3.3
🤖 Bump RDKit version to Release_2024_03_3 (#101) * Set RDKit version to Release_2024_03_3 * 🤖 Bump RDKit version to Release_2024_03_1 (#97) * Set RDKit version to Release_2024_03_1 * Set RDKit version to Release_2024_03_1 * 🤖 Bump RDKit version to Release_2023_09_6 (#93) * Set RDKit version to Release_2023_09_6 * Add the site-packages path to the PYTHONPATH. The rdkit stubs script tries to find the site-package path. * Install, then build stubs. * Build stubs and add to wheel files * Update * Update actions * Chreey-pick font fix and copy stubs to `rdkit-stubs` directory * Add copy log * Correct copytree logging * Bump cibuildwheel * Pin setuptools version * Auto search for files to include in the wheels * Fix artifact upload * Refactor paths * Enable ssh * Switch to arm GH action runners (macos-14). * Copy dlls to project directory for windows. * Cahne compile profile and add workaround for unary function * Reenable UNARY_BINARY_FUNCTION * try other flags * Windows: make sure dlls, pyds, and libs are copied. * Use boost 1.81 for macOS arm64 wheels * Remove the cross compilation code. * Enable cirrus builds * set boost version to 1.82 for mac arm64 * Tyr other windows paths for placing dlls. * Set boost version to 1.84 for mac arm64 * Try different dylib path * Decativate copying dylibs for macos * Use monterey runners * Set dylib directory to home/lib * Pass search path to build command * Fix setting DYLD_LIBRARY_PATH * Disable arm64 builds on GH Actions. This is too slow * Remove deprecated code * Disable cross compilation code * Add cirrus CI * Make lib dir before copying. * Add lib path to delocate * Change lib path to absolute * setup ssh only if failure * Enable win builds on cirrus ci * Remove cirrus ci windows builds * Print stubs errors to comand line * Correct path * correct path again * Add pillow as build requirement. It's required for building the stubs. * Enable ssh for windows * Don't include *.pyc files in the wheels * Fix ignore function * Run ssh on a workflow_dispatch "manual event" * Remove event * add lib dir to path env * Add more dll search paths * Search for pyd dll and lib * Add VCPKG lib path to PATH env variable * Add vcpkg binary cache * Speed up builds with ninja * Fix ninja build * Remove ninja build flags * Run tmate terminal only on debug flag --------- 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> * [skip ci] Install freetype for mac builds * Add freetype path explicitly [skip ci] * Overwrite build settings for mac [skip ci] * Fix settings * Remove freetype hints [skip ci] * Fix python 3.8 armv8 macos issue [skip ci] * Fix syntax [skip ci] * fix again [skip ci] * Cleaning * Bump conan to 1.64.0 * Remove rdkit cherry pick * Set RDKit version to Release_2024_03_1 * Remove cherry picking code * Enable ninja builds for linux to speed * Merge branch 'main' into bump-rdkit-Release_2024_03_1 --------- 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> * Enable tmate on fail * trigger on push and pull * Revert GH trigger * Avoid linking VCRUNTIME140_1 for widnows builds * 🤖 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> * Disable osx builds on circle ci * Allow numpy 2.0 * Fix yum sources * Fix yum install * Fix yum commands * Set boost version for windows to 1.78 [skip ci] * Upgrade to new manylinux image 2_28 * Fix Windows compiler errors * Update Readme [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>
2024.3.1
🤖 Bump RDKit version to Release_2024_03_1 (#97) * Set RDKit version to Release_2024_03_1 * Set RDKit version to Release_2024_03_1 * 🤖 Bump RDKit version to Release_2023_09_6 (#93) * Set RDKit version to Release_2023_09_6 * Add the site-packages path to the PYTHONPATH. The rdkit stubs script tries to find the site-package path. * Install, then build stubs. * Build stubs and add to wheel files * Update * Update actions * Chreey-pick font fix and copy stubs to `rdkit-stubs` directory * Add copy log * Correct copytree logging * Bump cibuildwheel * Pin setuptools version * Auto search for files to include in the wheels * Fix artifact upload * Refactor paths * Enable ssh * Switch to arm GH action runners (macos-14). * Copy dlls to project directory for windows. * Cahne compile profile and add workaround for unary function * Reenable UNARY_BINARY_FUNCTION * try other flags * Windows: make sure dlls, pyds, and libs are copied. * Use boost 1.81 for macOS arm64 wheels * Remove the cross compilation code. * Enable cirrus builds * set boost version to 1.82 for mac arm64 * Tyr other windows paths for placing dlls. * Set boost version to 1.84 for mac arm64 * Try different dylib path * Decativate copying dylibs for macos * Use monterey runners * Set dylib directory to home/lib * Pass search path to build command * Fix setting DYLD_LIBRARY_PATH * Disable arm64 builds on GH Actions. This is too slow * Remove deprecated code * Disable cross compilation code * Add cirrus CI * Make lib dir before copying. * Add lib path to delocate * Change lib path to absolute * setup ssh only if failure * Enable win builds on cirrus ci * Remove cirrus ci windows builds * Print stubs errors to comand line * Correct path * correct path again * Add pillow as build requirement. It's required for building the stubs. * Enable ssh for windows * Don't include *.pyc files in the wheels * Fix ignore function * Run ssh on a workflow_dispatch "manual event" * Remove event * add lib dir to path env * Add more dll search paths * Search for pyd dll and lib * Add VCPKG lib path to PATH env variable * Add vcpkg binary cache * Speed up builds with ninja * Fix ninja build * Remove ninja build flags * Run tmate terminal only on debug flag --------- 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> * [skip ci] Install freetype for mac builds * Add freetype path explicitly [skip ci] * Overwrite build settings for mac [skip ci] * Fix settings * Remove freetype hints [skip ci] * Fix python 3.8 armv8 macos issue [skip ci] * Fix syntax [skip ci] * fix again [skip ci] * Cleaning * Bump conan to 1.64.0 * Remove rdkit cherry pick * Set RDKit version to Release_2024_03_1 * Remove cherry picking code * Enable ninja builds for linux to speed * Merge branch 'main' into bump-rdkit-Release_2024_03_1 --------- 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>