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@sveccham sveccham released this 11 Aug 21:43
· 1 commit to main since this release

cuik-molmaker v0.3.1

Maintenance release adding Linux aarch64 (ARM64) support and fixing macOS
dynamic-library loading, plus documentation updates.

New platform support

  • Linux aarch64 / ARM64. The compiled extension is now located using the
    interpreter's actual architecture (platform.machine()) instead of a
    hard-coded x86_64 suffix, so cuik_molmaker builds and imports correctly on
    aarch64 in addition to x86_64.

Bug fixes

  • macOS runtime library resolution. The cuik_molmaker_core library now uses
    the correct @loader_path RPATH token on macOS instead of the ELF-only
    $ORIGIN token (which dyld does not understand). This is fixed for both the
    conda build and the pip/PyPI (CUIKMOLMAKER_BUILD_AGAINST_PIP_RDKIT) build
    paths, resolving dynamic-linker/overlinking failures when loading RDKit, Boost,
    and libc++ dependencies on macOS (x86_64 and arm64).

Documentation

  • Added a platform / Python / RDKit build-compatibility matrix in
    docs/COMPATIBILITY.md.
  • Updated README.md and docs/TESTING.md.

Housekeeping

  • Removed the obsolete scripts/check_and_install_cuik_molmaker.py helper.

Full changelog: v0.3.0...v0.3.1