Fix macOS wheel bundling by setting DYLD_LIBRARY_PATH for delocate (#698)

* Fix macOS and Linux wheel bundling with library paths

The wheels were broken because delocate (macOS) and auditwheel (Linux)
couldn't find QUIP shared libraries during wheel repair.

Fix for macOS:
- Add QUIP_LIB_PATH environment variable with paths to QUIP libraries
- Set DYLD_LIBRARY_PATH in the repair command so delocate can find them
- Remove the fallback that produced broken wheels

Fix for Linux:
- Add LD_LIBRARY_PATH with QUIP library paths so auditwheel can find them

🤖 Generated with [Claude Code](https://claude.com/claude-code)

Co-Authored-By: Claude Opus 4.5 <[email protected]>

* Fix GITHUB_WORKSPACE not expanding in cibuildwheel environment

Use CIBW_ENVIRONMENT_PASS_MACOS to pass through GITHUB_WORKSPACE so it's
available when constructing QUIP_LIB_PATH for the delocate repair command.

🤖 Generated with [Claude Code](https://claude.com/claude-code)

Co-Authored-By: Claude Opus 4.5 <[email protected]>

* Fix delocate duplicate libgfortran detection

Find GCC's libgfortran.5.dylib location and put it first in DYLD_LIBRARY_PATH
so delocate finds it from only one consistent location, avoiding the
"Already planning to copy library with same basename" error.

🤖 Generated with [Claude Code](https://claude.com/claude-code)

Co-Authored-By: Claude Opus 4.5 <[email protected]>

* Use brew --prefix to find GCC library path

The find command was failing silently. Use brew --prefix gcc which is more
reliable on GitHub Actions macOS runners.

🤖 Generated with [Claude Code](https://claude.com/claude-code)

Co-Authored-By: Claude Opus 4.5 <[email protected]>

* Set MACOSX_DEPLOYMENT_TARGET=14.0 to match Homebrew libraries

The Homebrew-installed gcc and openblas libraries on macOS 14 runners have
a minimum target of macOS 14.0. Without setting this, delocate fails with:
"Library dependencies do not satisfy target MacOS version 11.0"

Tested locally: delocate successfully bundles all QUIP and Fortran libraries.

🤖 Generated with [Claude Code](https://claude.com/claude-code)

Co-Authored-By: Claude Opus 4.5 <[email protected]>

* Use runner-specific MACOSX_DEPLOYMENT_TARGET

- macos-14 (ARM64): Homebrew libs need macOS 14.0
- macos-15-intel (x86_64): Homebrew libs need macOS 15.0

🤖 Generated with [Claude Code](https://claude.com/claude-code)

Co-Authored-By: Claude Opus 4.5 <[email protected]>

---------

Co-authored-by: Claude Opus 4.5 <[email protected]>

Author: jameskermode

.github/workflows/build-wheels.yml

@@ -47,7 +47,7 @@ jobs:
           echo "Updated quippy/meson.build:"
           head -5 quippy/meson.build
 
-      - name: Determine architecture
+      - name: Determine architecture and deployment target
         id: arch
         run: |
           if [ "$RUNNER_OS" == "Linux" ]; then
@@ -56,8 +56,10 @@ jobs:
             # macos-15-intel is x86_64, macos-14 is arm64
             if [[ "${{ matrix.os }}" == "macos-14" ]]; then
               echo "arch=arm64" >> $GITHUB_OUTPUT
+              echo "macos_target=14.0" >> $GITHUB_OUTPUT
             else
               echo "arch=x86_64" >> $GITHUB_OUTPUT
+              echo "macos_target=15.0" >> $GITHUB_OUTPUT
             fi
           fi
 
@@ -109,22 +111,26 @@ jobs:
             meson compile -C builddir
 
           # Set environment variables for builds
-          # Linux: Set PKG_CONFIG_PATH to where openblas.pc is installed
+          # Linux: Set PKG_CONFIG_PATH and LD_LIBRARY_PATH for auditwheel to find QUIP libraries
           CIBW_ENVIRONMENT_LINUX: >
             PKG_CONFIG_PATH="/usr/lib64/pkgconfig:/usr/local/lib64/pkgconfig"
+            LD_LIBRARY_PATH="/project/builddir/src/libAtoms:/project/builddir/src/fox:/project/builddir/src/GAP:/project/builddir/src/Potentials:/project/builddir/src/Utils:$LD_LIBRARY_PATH"
 
-          # macOS: Add paths for openblas
+          # macOS: Pass through GITHUB_WORKSPACE and set library paths
+          # Set MACOSX_DEPLOYMENT_TARGET to match the runner's Homebrew libraries
+          CIBW_ENVIRONMENT_PASS_MACOS: "GITHUB_WORKSPACE"
           CIBW_ENVIRONMENT_MACOS: >
             PATH="/opt/homebrew/bin:/usr/local/bin:$PATH"
             PKG_CONFIG_PATH="/opt/homebrew/opt/openblas/lib/pkgconfig:/usr/local/opt/openblas/lib/pkgconfig"
+            MACOSX_DEPLOYMENT_TARGET="${{ steps.arch.outputs.macos_target }}"
+            QUIP_LIB_PATH="${GITHUB_WORKSPACE}/builddir/src/libAtoms:${GITHUB_WORKSPACE}/builddir/src/fox:${GITHUB_WORKSPACE}/builddir/src/GAP:${GITHUB_WORKSPACE}/builddir/src/Potentials:${GITHUB_WORKSPACE}/builddir/src/Utils"
 
-          # macOS: Custom repair command to handle duplicate libgfortran libraries
-          # delocate has issues with multiple libgfortran.dylib paths from QUIP's multiple libraries
-          # Try repair with arch check, then without, then skip repair (copy wheel as-is)
+          # macOS: Custom repair command to bundle QUIP libraries into wheel
+          # Find GCC lib path via brew, set DYLD_LIBRARY_PATH for delocate to find all libs
           CIBW_REPAIR_WHEEL_COMMAND_MACOS: >
-            delocate-wheel --require-archs {delocate_archs} -w {dest_dir} -v {wheel} ||
-            delocate-wheel -w {dest_dir} -v {wheel} ||
-            cp {wheel} {dest_dir}/
+            GCC_LIB="$(brew --prefix gcc)/lib/gcc/current" &&
+            DYLD_LIBRARY_PATH="${GCC_LIB}:${QUIP_LIB_PATH}"
+            delocate-wheel --require-archs {delocate_archs} -w {dest_dir} -v {wheel}
 
           # Build with meson-python (already configured in pyproject.toml)
           CIBW_BUILD_FRONTEND: "build"