Docker: Disable GauXC for toolchain ARM builds (#5327)

cmake/cmake_cp2k.sh

@@ -140,6 +140,7 @@ elif [[ "${PROFILE}" == "toolchain_arm64" ]] && [[ "${VERSION}" == "psmp" ]]; th
     -DCP2K_USE_ACE=OFF \
     -DCP2K_USE_DEEPMD=OFF \
     -DCP2K_USE_LIBTORCH=OFF \
+    -DCP2K_USE_GAUXC=OFF \
     -Werror=dev \
     .. |& tee ./cmake.log
   CMAKE_EXIT_CODE=$?

tools/docker/Dockerfile.test_arm64-psmp

@@ -27,6 +27,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-gcc=system \
     --with-libtorch=no \
     --with-deepmd=no \
+    --with-gauxc=no \
     --dry-run
 
 # Dry-run leaves behind config files for the followup install scripts.

tools/docker/generate_dockerfiles.py

@@ -252,7 +252,8 @@ def main() -> None:
 
     with OutputFile("Dockerfile.test_arm64-psmp", args.check) as f:
         base_img = "arm64v8/ubuntu:26.04"
-        f.write(install_deps_toolchain(base_img, with_libtorch="no", with_deepmd="no"))
+        libs = dict(with_libtorch="no", with_deepmd="no", with_gauxc="no")
+        f.write(install_deps_toolchain(base_img, **libs))
         f.write(regtest("toolchain_arm64", "psmp"))
 
     with OutputFile(f"Dockerfile.test_performance", args.check) as f: