add gh200 prgenv-gnu/24.7 recipe (#118)

* add gh200 prgenv-gnu/24.7 recipe
* add prgenv-gnu docs, and clean up some old docs

config.yaml

@@ -174,8 +174,10 @@ uenvs:
         # zen2 and zen3 targets use the same recipe
         zen2: 24.7/mc
         zen3: 24.7/mc
+        gh200: 24.7/gh200
       deploy:
         eiger: [zen2]
+        todi: [gh200]
   quantumespresso:
     "v7.1":
       recipes:

docs/uenv-prgenv-gnu.md

@@ -0,0 +1,119 @@
+# prgenv-gnu uenv
+
+Provides a small set of tools and libraries built around the GNU compiler toolchain.
+
+It provides the GCC compilers (gcc, g++ and gfortran), MPI (cray-mpich), Python, cuda (on systems with NVIDIA GPUs).
+
+The following packages are provided:
+
+* `aws-ofi-nccl`
+* `cmake`
+* `cray-mpich`
+    * built with `cuda` support on systems with NVIDIA GPUs
+* `cuda`
+    * only on systems with NVIDIA GPUs
+* `fftw`
+* `fmt`
+* `gcc`
+* `hdf5`
+* `libtree`
+* `meson`
+* `nccl-tests`
+* `nccl`
+* `ninja`
+* `openblas`
+    * built with OpenMP support
+* `osu-micro-benchmarks`
+* `python`
+    * a recent version of python 3
+
+## How to use
+
+The environment is designed as a fairly minimal set of 
+
+There are three ways to access the software provided by prgenv-gnu, once it has been started.
+
+=== "views"
+
+    The simplest way to get started is to use the file system view. A single view is provided:
+
+    * before v24.7: the `default` view
+    * since v24.7: the `develop` view
+
+    ```
+    # set when starting the uenv
+    uenv start --view=develop prgenv-gnu/24.7:v1
+
+    # set after starting
+    # NOTE: this method will be deprecated
+    uenv start prgenv-gnu/24.7:v1
+    uenv view develop
+
+    # example: the python executable provided by the uenv will be available
+    which python
+    /user-environment/env/default/bin/python
+
+    # example: the python version is more recent that the 3.6 version in /usr/bin
+    python --version 
+    Python 3.12.1
+    ```
+
+
+=== "modules"
+
+    The uenv provides modules for all of the software packages.
+    The modules are not available by default when a uenv starts, and have to be enabled.
+
+    ```bash
+    # with v4 of uenv:
+    uenv start prgenv-gnu/24.7
+    uenv modules use
+
+    # with v5 of uenv:
+
+    # method 1: enable modules when the uenv is started
+    uenv start --view=modules prgenv-gnu/24.7
+
+    # method 2: enable modules after the uenv has started
+    uenv start prgenv-gnu/24.7
+    uenv view modules
+    ```
+
+=== "spack"
+
+    To use Spack, you can check the [guide for using Spack with uenv](https://eth-cscs.github.io/alps-uenv/uenv-compilation-spack/).
+
+    !!! note
+
+        If using the most recent release of uenv and a compatible uenv, load the `spack` view:
+
+        ```bash
+        # start the uenv with the spack view
+        # note: the version might differ from the one in this example
+        uenv start --view=spack prgenv-gnu/24.7:v1
+        ```
+
+        Loading the `spack` view sets the following environment variables (with example values):
+
+        ```
+        UENV_SPACK_CONFIG_PATH  /user-environment/config
+        UENV_SPACK_URL          https://github.com/spack/spack.git
+        UENV_SPACK_COMMIT       b5fe93fee1eec46a0750bd340198bffcb92ff9eec
+        ```
+
+## platform specific hints
+
+=== "gh200"
+
+    The version of MPI (cray-mpich) provided on Grace Hopper systems (Todi at the time of writing) supports GPU-direct or GPU aware communication, whereby pointers to GPU buffers can be passed directly to MPI calls.
+    No special steps have to be taken to compile your code, however the following environment variable must be set to run an application that uses GPU pointers:
+
+    ```bash
+    export MPICH_GPU_SUPPORT_ENABLED=1
+    ```
+
+
+=== "multicore"
+
+    There are no platform-specific notes for multicore.
+

mkdocs.yml

@@ -5,10 +5,11 @@ nav:
     - 'Overview': uenv-overview.md
     - 'cp2k': uenv-cp2k.md
     - 'gromacs': uenv-gromacs.md
+    - 'lammps': uenv-lammps.md
     - 'linaro-forge': uenv-linaro-forge.md
     - 'namd': uenv-namd.md
+    - 'prgenv-gnu': uenv-prgenv-gnu.md
     - 'quantumespresso': uenv-qe.md
-    - 'quantumespresso-gh200': uenv-qe-gh200.md
     - 'vasp': uenv-vasp.md
   - 'Developers':
     - 'tutorial: application': pkg-application-tutorial.md

recipes/prgenv-gnu/24.7/gh200/compilers.yaml

@@ -0,0 +1,5 @@
+bootstrap:
+  spec: [email protected]
+gcc:
+  specs:
+  - [email protected]

recipes/prgenv-gnu/24.7/gh200/config.yaml

@@ -0,0 +1,7 @@
+name: prgenv-gnu
+spack:
+  commit: releases/v0.22
+  repo: https://github.com/spack/spack.git
+store: /user-environment
+description: GNU Compiler toolchain with cray-mpich, Python, CMake and other development tools.
+

recipes/prgenv-gnu/24.7/gh200/environments.yaml

@@ -0,0 +1,33 @@
+gcc-env:
+  compiler:
+      - toolchain: gcc
+        spec: gcc
+  mpi:
+      spec: [email protected]
+      gpu: cuda
+  unify: true
+  specs:
+  - aws-ofi-nccl@master
+  - cmake
+  - [email protected]
+  - fftw
+  - fmt
+  - hdf5
+  - libtree
+  - meson
+  - nccl
+  - nccl-tests
+  - ninja
+  - openblas threads=openmp
+  - [email protected]
+  - [email protected]
+  variants:
+  - +mpi
+  - +cuda
+  - cuda_arch=90
+  views:
+    default:
+      link: roots
+      uenv:
+        prefix_paths:
+          LD_LIBRARY_PATH: [lib, lib64]

recipes/prgenv-gnu/24.7/gh200/extra/reframe.yaml

@@ -0,0 +1,11 @@
+default:
+  features:
+    - cuda
+    - mpi
+    - osu-micro-benchmarks
+    - openmp
+    - serial
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  activation: /user-environment/env/default/activate.sh

recipes/prgenv-gnu/24.7/gh200/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}'