.gitlab-ci.yml

@@ -94,6 +94,7 @@ variables:
          -H ${FAKEHOME}:/home/$(id -un)
          --bind ${CI_DATA_LT}/buildcache:${MOUNT_POINT}/buildcache
          --bind ${CI_DATA_LT}/spack-mirror:${MOUNT_POINT}/spack-mirror
+         --bind /ssoft/spack/external:${MOUNT_POINT}/external
          --bind ${CI_DATA_LT}/squashfs-cache/:/squashfs-cache
          --bind ${CI_DATA_ST}/overlayfs:/overlayfs
          --bind ${CI_DATA_ST}/deconcretize:/deconcretize

ci/update_squashfs.sh

@@ -22,6 +22,7 @@ jq -Mr '
   | .[]
 ' ${STACK_CONFIG} > excludes.list
 echo buildcache >> excludes.list
+echo external >> excludes.list
 
 cd /squashfs-cache
 

stacks/pinot-noir/definitions_stack.yaml

@@ -99,6 +99,7 @@ definitions:
 
   - gcc_blas_codes:
       - armadillo +hdf5 ^arpack-ng ~~mpi ^hdf5 ~~mpi
+      - gromacs ~~mpi ^fftw
       - octave
 
   # -------------------------------------------------------------------------

stacks/pinot-noir/modules_acc_cuda.yaml

@@ -21,3 +21,12 @@ modules:
         environment:
           set:
             NCCL_HOME: "{prefix}"
+      # needed as long as drivers are with 12.2 support
+      cuda@12.4:
+        environment:
+          prepend_path:
+            LD_LIBRARY_PATH: /ssoft/spack/external/cuda-compat/12.4/lib64
+      cuda@12.5:
+        environment:
+          prepend_path:
+            LD_LIBRARY_PATH: /ssoft/spack/external/cuda-compat/12.6/lib64

stacks/pinot-noir/spack.yaml

@@ -67,6 +67,10 @@ spack:
         - [$cuda_system_codes]
         - [$%system_compiler]
 
+    - matrix:
+        - [$external_packages]
+        - [$%system_compiler]
+
     - matrix:
         - [$serial_codes]
         - [$%compiler_gcc]