Spack Prototype for PSI

env/sles15/unstable/spack.yaml

@@ -0,0 +1,52 @@
+spack:
+  concretizer:
+    unify: when_possible
+  config:
+    build_stage:
+    - /scratch/spack/spack-stage
+  definitions:
+  - aocc_mpi:
+    - ^cray-mpich
+  - aocc_pckgs:
+    - gromacs@2022.5
+  - cce_mpi:
+    - ^cray-mpich
+  - cce_pckgs:
+    - gromacs@2022.5
+  - gcc_11.2.0_mpi:
+    - ^cray-mpich
+  - gcc_11.2.0_pckgs:
+    - gromacs@2023 +mpi +cuda
+    - h5hut +mpi
+    - lammps
+    - trilinos ~fortran
+  - intel_mpi:
+    - ^cray-mpich
+  - intel_pckgs:
+    - gromacs@2022.5
+  - nvhpc_mpi:
+    - ^cray-mpich
+  - nvhpc_pckgs:
+    - quantum-espresso +mpi+cuda hdf5=parallel
+  include:
+  - ../sysconfigs/packages.yaml
+  - ../sysconfigs/compilers.yaml
+  - ../sysconfigs/modules.yaml
+  specs:
+  - matrix:
+    - [$aocc_pckgs]
+    - [$aocc_mpi]
+    - ['%aocc@3.1.0']
+  - matrix:
+    - [$cce_pckgs]
+    - [$cce_mpi]
+    - ['%cce@13.0.0']
+  - matrix:
+    - [$gcc_11.2.0_pckgs]
+    - [$gcc_11.2.0_mpi]
+    - ['%gcc@11.2.0']
+  - matrix:
+    - [$nvhpc_pckgs]
+    - [$nvhpc_mpi]
+    - ['%nvhpc@20.9']
+  view: false