LAMMPS for Eiger (#209)

Author: nickjbrowning

config.yaml

@@ -183,9 +183,12 @@ uenvs:
       develop: False
     "2024":
       recipes:
+        zen2: "2024/mc"
+        zen3: "2024/mc"
         gh200: "2024/gh200"
       deploy:
         daint: [gh200]
+        eiger: [zen2]
       develop: False
   linalg:
     "24.11":

recipes/lammps/2024/mc/compilers.yaml

@@ -0,0 +1,5 @@
+bootstrap:
+  spec: gcc@12
+gcc:
+  specs:
+  - gcc@13

recipes/lammps/2024/mc/config.yaml

@@ -0,0 +1,7 @@
+name: lammps
+store: /user-environment
+description: lammps build for Eiger
+spack:
+  repo: https://github.com/spack/spack.git
+  commit: v0.23.0
+modules: false

recipes/lammps/2024/mc/environments.yaml

@@ -0,0 +1,29 @@
+lammps-kokkos:
+  compiler:
+  - toolchain: gcc
+    spec: gcc@13
+  mpi:
+    spec: [email protected]
+  unify: true
+  specs:
+  - [email protected]
+  - cmake
+  - [email protected] +openmp
+  # lammps + kokkos package
+  - [email protected] +kokkos +python +extra-dump +plumed +replica +extra-molecule +openmp
+  variants:
+  - +mpi
+  views:
+    develop-kokkos:
+      link: all
+      exclude: ["lammps"]
+      uenv:
+        add_compilers: true
+        prefix_paths:
+          LD_LIBRARY_PATH: [lib, lib64]
+    kokkos:
+      link: all
+      uenv:
+        add_compilers: true
+        prefix_paths:
+          LD_LIBRARY_PATH: [lib, lib64]

recipes/lammps/2024/mc/extra/reframe.yaml

@@ -0,0 +1,19 @@
+build-kokkos-eiger:
+  features:
+    - mpi
+    - lammps-kokkos-dev
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - develop-kokkos
+
+run-kokkos-eiger:
+  features:
+    - mpi
+    - lammps-kokkos-prod
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - kokkos

recipes/lammps/2024/mc/modules.yaml

@@ -0,0 +1,23 @@
+modules:
+  # Paths to check when creating modules for all module sets
+  prefix_inspections:
+    bin:
+      - PATH
+    lib:
+      - LD_LIBRARY_PATH
+    lib64:
+      - LD_LIBRARY_PATH
+
+  default:
+    arch_folder: false
+    # Where to install modules
+    roots:
+      tcl: /user-environment/modules
+    tcl:
+      all:
+        autoload: none
+      hash_length: 0
+      exclude_implicits: true
+      exclude: ['%[email protected]', 'gcc %[email protected]']
+      projections:
+        all: '{name}/{version}'