WIP:gromacs recipe draft with spack 1.x

config.yaml

@@ -102,17 +102,21 @@ uenvs:
         a100: 2023/a100
         gh200: 2023/gh200-mpi
       deploy:
-        # deploy to both the production and test clusters
         eiger: [zen2]
     "2024":
       recipes:
         zen2: 2024/mc
         gh200: 2024/gh200-mpi
       deploy:
-        # deploy to both the production and test clusters
         santis: [gh200]
         daint: [gh200]
         eiger: [zen2]
+    "2025":
+      recipes:
+        gh200: 2025/gh200-mpi
+      deploy:
+        santis: [gh200]
+        daint: [gh200]
   cp2k:
     "2024.1":
       recipes:

recipes/gromacs/2025/gh200-mpi-pytorch/compilers.yaml

@@ -0,0 +1,2 @@
+gcc:
+  version: "13"

recipes/gromacs/2025/gh200-mpi-pytorch/config.yaml

@@ -0,0 +1,11 @@
+name: gromacs-gh200-pytorch
+store: /user-environment
+description: GPU-optimised GROMACS with PLUMED and PyTorch, and the toolchain to build your own GROMACS.
+spack:
+  repo: https://github.com/spack/spack.git
+  commit: releases/v1.0
+  packages:
+    repo: https://github.com/spack/spack-packages.git
+    commit: f5e96586306f35c10c473b9fc2f33e561f711373
+modules: false
+version: 2

recipes/gromacs/2025/gh200-mpi-pytorch/environments.yaml

@@ -0,0 +1,35 @@
+gromacs-pytorch:
+  compiler: [gcc]
+  network:
+    mpi: cray-mpich@8.1.32 +cuda
+  unify: when_possible
+  specs:
+  - cmake
+  - cuda@12.9
+  - blas
+  - lapack
+  - hwloc
+  - fftw
+  - python@3.12
+  - py-torch@2.8.0 ~nccl ~distributed
+  - plumed@2.10 +pytorch +mpi
+  - gromacs@2025.0 +cuda +plumed +mpi +hwloc
+  packages:
+  - perl
+  variants:
+  - +mpi
+  - +cuda
+  - cuda_arch=90a
+  views:
+    develop:
+      exclude: ['gromacs']
+      uenv:
+        add_compilers: true
+        prefix_paths:
+          LD_LIBRARY_PATH: [lib, lib64]
+    gromacs:
+      link: run
+      uenv:
+        add_compilers: true
+        prefix_paths:
+          LD_LIBRARY_PATH: [lib, lib64]

recipes/gromacs/2025/gh200-mpi-pytorch/extra/reframe.yaml

@@ -0,0 +1,19 @@
+run:
+  features:
+    - gromacs 
+    - cuda
+    - mpi
+  cc: gcc
+  cxx: g++
+  views:
+    - gromacs
+
+build:
+  features:
+    - gromacs-dev
+    - cuda
+    - mpi
+  cc: gcc
+  cxx: g++
+  views:
+    - develop

recipes/gromacs/2025/gh200-mpi-pytorch/repo/packages/gromacs/gmxDetectCpu-cmake-3.14.patch

@@ -0,0 +1,12 @@
+--- a/cmake/gmxDetectCpu.cmake
++++ b/cmake/gmxDetectCpu.cmake
+@@ -83,7 +83,7 @@ function(gmx_run_cpu_detection TYPE)
+                 set(GCC_INLINE_ASM_DEFINE "-DGMX_X86_GCC_INLINE_ASM=0")
+             endif()
+
+-            set(_compile_definitions "${GCC_INLINE_ASM_DEFINE} -I${PROJECT_SOURCE_DIR}/src -DGMX_CPUINFO_STANDALONE ${GMX_STDLIB_CXX_FLAGS} -DGMX_TARGET_X86=${GMX_TARGET_X86_VALUE}")
++            set(_compile_definitions ${GCC_INLINE_ASM_DEFINE} -I${PROJECT_SOURCE_DIR}/src -DGMX_CPUINFO_STANDALONE ${GMX_STDLIB_CXX_FLAGS} -DGMX_TARGET_X86=${GMX_TARGET_X86_VALUE})
+             set(LINK_LIBRARIES "${GMX_STDLIB_LIBRARIES}")
+             try_compile(CPU_DETECTION_COMPILED
+                 "${PROJECT_BINARY_DIR}"
+

recipes/gromacs/2025/gh200-mpi-pytorch/repo/packages/gromacs/gmxDetectSimd-cmake-3.14.patch

@@ -0,0 +1,11 @@
+--- a/cmake/gmxDetectSimd.cmake
++++ b/cmake/gmxDetectSimd.cmake
+@@ -77,7 +77,7 @@ function(gmx_suggest_simd _suggested_simd)
+     else()
+         set(GMX_TARGET_X86_VALUE 0)
+     endif()
+-    set(_compile_definitions "${GCC_INLINE_ASM_DEFINE} -I${CMAKE_SOURCE_DIR}/src -DGMX_CPUINFO_STANDALONE ${GMX_STDLIB_CXX_FLAGS} -DGMX_TARGET_X86=${GMX_TARGET_X86_VALUE}")
++    set(_compile_definitions ${GCC_INLINE_ASM_DEFINE} -I${CMAKE_SOURCE_DIR}/src -DGMX_CPUINFO_STANDALONE ${GMX_STDLIB_CXX_FLAGS} -DGMX_TARGET_X86=${GMX_TARGET_X86_VALUE})
+
+     # Prepare a default suggestion
+     set(OUTPUT_SIMD "None")