ADD: quantum-espresso%nvhpc and relion

env/sles15/x86_64/admin/stable/spack.yaml

@@ -10,5 +10,9 @@ spack:
     - $spack/spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
   mirrors:
     local_stable: file:///afs/psi.ch/software/spack/stable
+  modules:
+    default:
+      roots:
+        tcl: $spack/opt/spack/stable/modulefiles
   specs: []
   view: false

env/sles15/x86_64/admin/unstable/spack.yaml

@@ -5,26 +5,38 @@ spack:
     install_tree:
       root: $spack/opt/spack/unstable
   definitions:
-    - gcc_12.3_mpich:
+  - gcc_12.3_mpich:
-        - cp2k@2024.1/2jesise #~cuda
+    - cp2k@2024.1/2jesise     #~cuda
-        - cp2k@2024.1/zqm5fme #+cuda
+    - cp2k@2024.1/zqm5fme     #+cuda
-        - quantum-espresso@7.3.1/n6mulig #~cuda
+    - quantum-espresso@7.3.1/n6mulig     #~cuda
-        - opal@2024.1.0/mhg3mdx
+    - opal@2024.1.0/mhg3mdx
-    - gcc_12.3_openmpi:
+    - py-alphafold@2.3.2/xkw7tfm     #+cuda
-        - gromacs@2024.1/3n7qspb #+cuda
+    - relion@4.0.1/ve5sish     #+cuda
+  - gcc_12.3_openmpi:
+    - gromacs@2024.1/3n7qspb     #+cuda
+  - nvhpc_23.9_openmpi:
+    - quantum-espresso@7.3.1/le35al7 #+cuda
   include:
   - $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
   - $spack/spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
   mirrors:
     local_unstable: file:///afs/psi.ch/software/spack/unstable
     local_stable: file:///afs/psi.ch/software/spack/stable
+  modules:
+    default:
+      roots:
+        tcl: $spack/opt/spack/unstable/modulefiles
   specs:
-    - matrix:
+  - matrix:
-      - [$gcc_12.3_mpich]
+    - [$gcc_12.3_mpich]
-      - ['%gcc@12.3']
+    - ['%gcc@12.3']
-      - ['^cray-mpich']
+    - [^cray-mpich]
-    - matrix:
+  - matrix:
-      - [$gcc_12.3_openmpi]
+    - [$gcc_12.3_openmpi]
-      - ['%gcc@12.3']
+    - ['%gcc@12.3']
-      - ['^openmpi']
+    - [^openmpi]
+  - matrix:
+    - [$nvhpc_23.9_openmpi]
+    - ['%nvhpc@23.9']
+    - [^openmpi]
   view: false