Update recipes to new CI/CD (#59)

config.yaml

@@ -33,14 +33,45 @@ uenvs:
         # deploy to both the production and test clusters
         eiger: [zen2]
         clariden: [a100]
-      #develop: False
-  sirius:
-    "v7.5":
+      develop: False
+  cp2k:
+    "2023":
       recipes:
-        a100: v7.5/a100
+        # zen2 and zen3 targets use the same recipe
+        zen2: 2023/mc
+        zen3: 2023/mc
+        a100: 2023/a100
       deploy:
+        # deploy to both the production and test clusters
+        eiger: [zen2]
         clariden: [a100]
-      develop: True
+      develop: False
+  lammps:
+    "2023":
+      recipes:
+        zen2: "2023/mc"
+        zen3: "2023/mc"
+      deploy:
+        eiger: [zen2]
+      develop: False
+  mch:
+    # v5 was deprecated from the build config due to an out of date
+    # version of spack (v0.19)
+    "v6":
+      recipes:
+        a100: v6
+      deploy:
+        clariden: [a100]
+      develop: False
+  netcdf-tools:
+    "2024":
+      recipes:
+        zen2: '2024'
+        zen3: '2024'
+        a100: '2024'
+      deploy:
+        eiger: [zen2]
+      develop: False
   prgenv-gnu:
     "23.11":
       recipes:
@@ -52,5 +83,20 @@ uenvs:
         # deploy to both the production and test clusters
         eiger: [zen2]
         clariden: [a100]
-      #develop: False
+  quantumespresso:
+    "v7.1":
+      recipes:
+        # zen2 and zen3 targets use the same recipe
+        zen2: v7.1/mc
+        zen3: v7.1/mc
+        a100: v7.1/a100
+      deploy:
+        eiger: [zen2]
+  sirius:
+    "v7.5":
+      recipes:
+        a100: v7.5/a100
+      deploy:
+        clariden: [a100]
+      develop: True
 

recipes/cp2k/2023/a100/config.yaml

@@ -0,0 +1,8 @@
+name: cp2k
+description: CP2K 2023.2 and all the tools and libraries required to built CP2K on NVIDIA a100 GPUs.
+store: /user-environment
+spack:
+  repo: https://github.com/spack/spack.git
+  commit: releases/v0.21
+  #commit: 599b612edfeb636c8441744df564c1e0535cdcc2
+modules: True

recipes/cp2k/2023/mc/config.yaml

@@ -0,0 +1,8 @@
+name: cp2k
+description: CP2K 2023.2 and all the tools and libraries required to built CP2K on multicore.
+store: /user-environment
+spack:
+  repo: https://github.com/spack/spack.git
+  commit: releases/v0.21
+  #commit: 599b612edfeb636c8441744df564c1e0535cdcc2
+modules: True

recipes/lammps/2023/mc/compilers.yaml

@@ -0,0 +1,5 @@
+bootstrap:
+  spec: gcc@11
+gcc:
+  specs:
+  - gcc@12

recipes/lammps/2023/mc/config.yaml

@@ -0,0 +1,7 @@
+name: lammps
+store: /user-environment
+description: LAMMPS (without Plumed), and the toolchain to build your own LAMMPS.
+spack:
+  repo: https://github.com/spack/spack.git
+  commit: releases/v0.21
+modules: True

recipes/lammps/2023/mc/environments.yaml

@@ -0,0 +1,27 @@
+ lammps:
+  compiler:
+      - toolchain: gcc
+        spec: gcc@12
+  mpi:
+      spec: cray-mpich
+      gpu: false
+  unify: true
+  specs:
+  - cmake
+  - hwloc
+  - [email protected]
+  - kokkos
+  - blas
+  - lapack
+  - fftw-api
+  - lammps~plumed
+  variants:
+  - +mpi
+  views:
+    default:
+      exclude: []
+      link: run
+    develop:
+      exclude: ['lammps']
+  packages:
+  - perl

recipes/lammps/2023/mc/modules.yaml

@@ -0,0 +1,25 @@
+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}'
+        lammps+plumed: '{name}-plumed/{version}'
+        lammps~plumed: '{name}/{version}'

recipes/mch/v6/compilers.yaml

@@ -0,0 +1,9 @@
+bootstrap:
+  spec: gcc@11
+gcc:
+  specs:
+  - [email protected]
+llvm:
+  requires: gcc@11
+  specs:
+  - [email protected]

recipes/mch/v6/config.yaml

@@ -0,0 +1,6 @@
+name: mch
+store: /user-environment
+spack:
+  commit: releases/v0.20
+  repo: https://github.com/spack/spack.git
+description: The compiler toolchains, libraries and tools required for the MCH production software stack.

recipes/mch/v6/environments.yaml

@@ -0,0 +1,110 @@
+tools:
+  compiler:
+    - toolchain: gcc
+      spec: [email protected]
+  unify: when_possible
+  specs:
+  - ccache
+  - [email protected]
+  - [email protected]
+  - [email protected]
+  - libtree
+  - meson
+  - ninja
+  - tmux
+  - tree
+  - [email protected]
+  - [email protected]
+  packages:
+  - perl
+  views:
+    tools:
+      exclude: ['[email protected]']
+prgenv-nvidia:
+  compiler:
+    - toolchain: gcc
+      spec: [email protected]
+    - toolchain: llvm
+      spec: nvhpc
+  unify: when_possible
+  mpi:
+    spec: [email protected]
+    gpu: cuda
+  packages:
+  - perl
+  - curl
+  - gmake
+  - autoconf
+  - automake
+  specs:
+  - [email protected]%nvhpc
+  - [email protected]
+  - [email protected]%nvhpc +tools +fortran +aec +openmp jp2k=jasper
+  - [email protected]%nvhpc +tools +fortran +aec +openmp jp2k=jasper
+  - [email protected]%nvhpc
+  - [email protected]%nvhpc
+  - [email protected]%nvhpc +szip +hl +fortran +mpi
+  - [email protected]%nvhpc
+  - [email protected]%nvhpc
+  # Explicitly concretise the packages below with gcc as they shouldn't be
+  # built with nvhpc.
+  - ca-certificates-mozilla%gcc
+  - jasper%gcc
+  - libaec%gcc
+  - libiconv%gcc
+  - libjpeg-turbo%gcc
+  - libtool%gcc
+  - libxml2%gcc
+  - m4%gcc
+  - nasm%gcc
+  - ncurses%gcc
+  - openssl%gcc
+  - patchelf%gcc
+  - pkgconf%gcc
+  - xz%gcc
+  - zlib%gcc
+  - [email protected]%gcc
+  - [email protected]%gcc
+  variants:
+  - cuda_arch=80
+  - +mpi
+  - +cuda
+  views:
+    prgenv-icon:
+      exclude: ['[email protected]']
+prgenv-gcc:
+  compiler:
+    - toolchain: gcc
+      spec: [email protected]
+  unify: when_possible
+  mpi:
+    spec: [email protected]
+    gpu: cuda
+  packages:
+  - perl
+  - curl
+  specs:
+  - [email protected]
+  - [email protected]
+  - [email protected]
+  - [email protected]
+  - [email protected] +fortran +threadsafe ~mpi
+  - [email protected] +fortran +threadsafe +mpi
+  - [email protected]
+  - [email protected] +tools +fortran +aec +openmp jp2k=jasper
+  - [email protected] +tools +fortran +aec +openmp jp2k=jasper
+  - [email protected]+mpi ^hdf5+mpi api=v18
+  - [email protected]~mpi ^hdf5~mpi api=v18
+  - [email protected] ^netcdf-c+mpi
+  - [email protected] ^netcdf-c~mpi
+  variants:
+  - cuda_arch=80
+  - +mpi
+  - +cuda
+  views:
+    prgenv-gcc-serial:
+      exclude:
+      - hdf5+mpi
+      - netcdf-c+mpi
+      - netcdf-fortran ^netcdf-c+mpi
+      - [email protected]