Spack v1.0.0

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

@@ -5,28 +5,30 @@ spack:
     install_tree:
       root: $spack/opt/spack/unstable
   definitions:
-  - compilers:
-    - gcc@7.5.0
-    - gcc@9.5.0/ow3yhui
-    - gcc@=12.3
-    - intel-oneapi-compilers@=2024.1.0
-    - intel-oneapi-compilers@=2022.1.0
-    - gcc@=13.2.0 arch=linux-sles15-x86_64
-    - nvhpc@23.9
-    - cce@17.0.0
   - gcc_7.5.0:
     - fpart@1.6.0/di4akxx
-    - visit@3.3.3/fo37wwb
+    - castep@25.12/chorual
   - gcc_12.3:
     - fastqc@0.12.1/eyuqqvf
     - ffbidx@main/lfacuhw
     - star@2.7.11a/gdgr2ea
     - sratoolkit@3.1.1/7oqp6a3
+    - py-pymol@3.1.0/5qcfphh
+    - valgrind@3.24.0/eicvdsq
   - gcc_13.2:
     - dmtcp@3.0.0/e76t6c5
     - gams@49.1/vztjqs4
+    - ghostscript@10.04.0/27dgytn
+    - ghostscript@10.04.0/sqkkzjs
+    - nvhpc@25.3/wcwfa56
+    - libgd@2.3.3/jdywifq
+    - geant4@11.2.1/nkib2pg
+    - root@6.34.06/2wo4ykf
+    - boost@1.82.0/cawp3cu
+    - arpack-ng@3.9.1/aapiazg
   - gcc_13.2_openmpi:
     - opal-x@fixSolverUnits/q4ulqv3 #+cuda cuda_arch=80
+    - opal-x@master/cbgsfxb  #+cuda cuda_arch=80
   - gcc_12.3_mpich:
     - cp2k@2024.1/2jesise     #~cuda
     - cp2k@2024.1/zqm5fme     #+cuda
@@ -40,10 +42,20 @@ spack:
   - gcc_12.3_openmpi:
     - gromacs@2024.1/3n7qspb     #+cuda
     - hdf5@1.14.3/wqcdnm7 #+mpi ^openmpi@5.0.3%gcc@12.3
+    - quantum-espresso@7.4.1/qasxcxt
+    - quantum-espresso@7.4.0/m7bevi7
+  - gcc_14.2.0_openmpi:
+    - osu-micro-benchmarks@7.5/tlphstf
+    - visit@3.4.1/h3a6tat
+    - gromacs@2025.2/whcqszb
+    - gromacs@2025.2/vbj4i76
+  - gcc_14.2.0_mpich:
+    - osu-micro-benchmarks@7.5/exsxjam
+    - osu-micro-benchmarks@7.5/miy6mrp
   - intel_2021.6.0:
     - hdf5@1.14.3/yrxkczx
   - nvhpc_23.9_openmpi:
-    - quantum-espresso@7.3.1/le35al7 #+cuda
+    - quantum-espresso@7.4.1/nxswsd7 #+cuda +mpi +mpigpu
   include:
   - $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
   include_concrete:
@@ -58,47 +70,41 @@ spack:
         cray-mpich:
           environment:
             set:
-              SLURM_MPI_TYPE: 'pmix'
+              SLURM_MPI_TYPE: cray_shasta
               LD_LIBRARY_PATH: /opt/cray/libfabric/1.22.0/lib64
         openmpi:
           environment:
             set:
-              SLURM_MPI_TYPE: 'pmix'
-              OMPI_MCA_mtl_ofi_disable_hmem: 'true'
+              SLURM_MPI_TYPE: pmix
   specs:
-  - matrix:
-    - [$compilers]
-    - ['%gcc@7.5.0']
   - matrix:
     - [$gcc_7.5.0]
-    - ['%gcc@7.5.0']
   - matrix:
     - [$gcc_12.3]
-    - ['%gcc@12.3']
   - matrix:
     - [$gcc_13.2]
-    - ['%gcc@13.2']
   - matrix:
     - [$gcc_13.2_openmpi]
-    - ['%gcc@13.2']
     - [^openmpi]
   - matrix:
     - [$gcc_12.3_mpich]
-    - ['%gcc@12.3']
     - [^cray-mpich]
+  - matrix:
+    - [$gcc_14.2.0_mpich]
+    - [^mpich]
   - matrix:
     - [$gcc_9.5.0_openmpi]
-    - ['%gcc@9.5.0']
+    - [^openmpi]
+  - matrix:
+    - [$gcc_14.2.0_openmpi]
     - [^openmpi]
   - matrix:
     - [$gcc_12.3_openmpi]
-    - ['%gcc@12.3']
     - [^openmpi]
   - matrix:
     - [$intel_2021.6.0]
-    - ['%intel@2021.6.0']
   - matrix:
     - [$nvhpc_23.9_openmpi]
-    - ['%nvhpc@23.9']
     - [^openmpi]
+  - valgrind@3.24.0/eicvdsq
   view: false