Spack Prototype for PSI

2023-04-27 08:06:59 +00:00
parent 8a0d620eb0
commit adb8e3eb09
53 changed files with 91348 additions and 2826 deletions
--- a/env/rhel7/stable/spack.yaml
+++ b/env/rhel7/stable/spack.yaml
@@ -0,0 +1,54 @@
+spack:
+  concretizer:
+    unify: when_possible
+  config:
+    build_stage:
+    - /scratch/spack/spack-stage
+    install_missing_compilers: true
+  definitions:
+  - gcc_mpi:
+    - ^openmpi%gcc
+  - gcc_6.1.0_pckgs:
+    - trilinos@11.14.3 +mpi+cuda cuda_arch=60 ~tpetra
+  - gcc_12.1.0_pckgs:
+    - gromacs@2022.5 +mpi
+    - h5hut@2.0.0rc3 +mpi
+    - lammps@20221222
+    - quantum-espresso@7.0 hdf5=parallel
+    - trilinos@13.4.1
+  - intel_mpi:
+    - ^intel-oneapi-mpi@2021.8.0
+  - intel_pckgs:
+    - gromacs@2022.5
+  - nvhpc_mpi:
+    - ^openmpi%nvhpc
+  - nvhpc_pckgs:
+    - quantum-espresso@7.0 +mpi+cuda hdf5=parallel
+  include:
+  - ../sysconfigs/packages.yaml
+  - ../sysconfigs/compilers.yaml
+  - ../sysconfigs/modules.yaml
+  specs:
+  - gams@31.1.1
+  - matrix:
+    - [$gcc_6.1.0_pckgs]
+    - [$gcc_mpi]
+    - [^openblas]
+    - ['%gcc@6.1.0']
+  - matrix:
+    - [$gcc_12.1.0_pckgs]
+    - [$gcc_mpi]
+    - [^hdf5%gcc@12.1.0]
+    - [^openblas]
+    - ['%gcc@12.1.0']
+  - matrix:
+    - [$intel_pckgs]
+    - [$intel_mpi]
+    - [^intel-oneapi-mkl]
+    - ['%oneapi@2022.2.1']
+  - matrix:
+    - [$nvhpc_pckgs]
+    - [$nvhpc_mpi]
+    - [^hdf5%nvhpc@23.1]
+    - ['%nvhpc@23.1']
+  view: false