Merge branch 'update_readme' into 'master'

FIX: spack develop modules.yaml problem + install new gromacs with openmpi

See merge request germann_e/spack-psi!12

env/rhel7/sysconfigs/modules.yaml

@@ -12,7 +12,7 @@ modules:
       'json-glib','kbproto', 'pixman', 'pkg-config', 'pmix', 'libaio', 'libbsd', 'libedit','libepoxy','libevent','libffi','libfontenc',
       'libgcrypt','libgpg-error','libice','libiconv', 'libidn2','libjwt', 'libmd',' randrproto', 'readline', 'recordproto','renderproto',
        'shared-mime-info', 'sqlite','libpciaccess','libpthread-stubs', 'libsm','libsodium','libtool', 'libunistring', 'libx11', 'libxau',
-       'lixcb', 'util-linux-uuid', 'util-macros', 'xcb-proto', 'xextproto', 'xkbcomp','xkbdata','xmlto','xproto','xrandr','xz','zlib',
+       'lixcb', 'util-linux-uuid', 'util-macros', 'xcb-proto', 'xextproto', 'xkbcomp','xkbdata','xmlto','xproto','xz','zlib',
        'libxcrypt', 'libxdmcp', 'libxext', 'libxfixes', 'xtrans', 'zstd', 'librsvg', 'libxfont', 'libxcb', 'fribidi', 'kokkos-nvcc-wrapper']
       all:
         autoload: direct
@@ -61,8 +61,7 @@ modules:
         environment:
           prepend_path:
             ${PACKAGE}_PATH: '{prefix}'
-            LIBRARY_PATH: '{prefix}/lib64/stubs'
+            LIBRARY_PATH: '{prefix}/lib64/stubs:{prefix}/targets/x86_64-linux/lib/stubs'
-            LIBRARY_PATH: '{prefix}/targets/x86_64-linux/lib/stubs'
           set:
             ${PACKAGE}_DIR: '{prefix}'
             ${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
@@ -75,8 +74,7 @@ modules:
             ${PACKAGE}_DIR: '{prefix}'
             ${PACKAGE}_HOME: '{prefix}'
             ${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
-            ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
+            ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib:{prefix}/lib64'
-            ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib64'
             ${PACKAGE}_PREFIX: '{prefix}'
             ${PACKAGE}_ROOT: '{prefix}'
             ${PACKAGE}_VERSION: '{version}'

env/sles15/stable/spack.yaml

@@ -27,8 +27,9 @@ spack:
     - trilinos@13.4.1 ~fortran
   - intel_mpi:
     - ^cray-mpich
+    - ^openmpi%oneapi
   - intel_pckgs:
-    - gromacs@2021.7
+    - gromacs@2023.1 ^cmake@3.25.2%gcc@7.5.0
   - nvhpc_mpi:
     - ^cray-mpich
   - nvhpc_pckgs:

env/sles15/sysconfigs/compilers.yaml

@@ -7,6 +7,8 @@ compilers:
         - PrgEnv-cray/8.3.0
         - cce/13.0.0
         - libfabric/1.15.2.0
+        - craype-x86-rome
+        - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
       operating_system: sles15
       paths:
         cc: cc
@@ -23,6 +25,8 @@ compilers:
         - PrgEnv-gnu/8.3.0
         - gcc/11.2.0
         - libfabric/1.15.2.0
+        - craype-x86-rome
+        - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
       operating_system: sles15
       paths:
         cc: cc
@@ -37,6 +41,8 @@ compilers:
       flags: {}
       modules:
         - libfabric/1.15.2.0
+        - craype-x86-rome
+        - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
       operating_system: sles15
       paths:
         cc: /usr/bin/gcc
@@ -53,6 +59,8 @@ compilers:
         - PrgEnv-nvidia/8.3.0
         - nvidia/20.9
         - libfabric/1.15.2.0
+        - craype-x86-rome
+        - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
       operating_system: sles15
       paths:
         cc: cc
@@ -69,6 +77,8 @@ compilers:
         - PrgEnv-intel/8.3.0
         - intel/2021.2.0
         - libfabric/1.15.2.0
+        - craype-x86-rome
+        - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
       operating_system: sles15
       paths:
         cc: cc
@@ -85,6 +95,8 @@ compilers:
         - PrgEnv-intel/8.3.0
         - intel-oneapi/2021.2.0
         - libfabric/1.15.2.0
+        - craype-x86-rome
+        - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
       operating_system: sles15
       paths:
         cc: cc
@@ -101,6 +113,8 @@ compilers:
         - PrgEnv-aocc/8.3.0
         - aocc/3.1.0
         - libfabric/1.15.2.0
+        - craype-x86-rome
+        - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
       operating_system: sles15
       paths:
         cc: cc

env/sles15/sysconfigs/modules.yaml

@@ -49,8 +49,7 @@ modules:
         environment:
           prepend_path:
             ${PACKAGE}_PATH: '{prefix}'
-            LIBRARY_PATH: '{prefix}/lib64/stubs'
+            LIBRARY_PATH: '{prefix}/lib64/stubs:{prefix}/targets/x86_64-linux/lib/stubs'
-            LIBRARY_PATH: '{prefix}/targets/x86_64-linux/lib/stubs'
           set:
             ${PACKAGE}_DIR: '{prefix}'
             ${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
@@ -63,8 +62,7 @@ modules:
             ${PACKAGE}_DIR: '{prefix}'
             ${PACKAGE}_HOME: '{prefix}'
             ${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
-            ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
+            ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib:{prefix}/lib64'
-            ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib64'
             ${PACKAGE}_PREFIX: '{prefix}'
             ${PACKAGE}_ROOT: '{prefix}'
             ${PACKAGE}_VERSION: '{version}'

env/sles15/sysconfigs/packages.yaml

@@ -120,6 +120,8 @@ packages:
     externals:
       - prefix: /usr
         spec: gawk@4.2.1
+  gcc:
+    require: '%gcc@7.5.0'
   gdbm:
     require: '%gcc@7.5.0'
   gettext:
@@ -130,6 +132,7 @@ packages:
       - prefix: /usr
         spec: git@2.35.3~tcltk
   gmake:
+    require: '%gcc@7.5.0'
     buildable: false
     externals:
       - prefix: /usr
@@ -201,6 +204,8 @@ packages:
         spec: netcdf-fortran@4.0.1
   ninja:
     require: '%gcc@7.5.0'
+  numactl:
+    require: '%gcc@7.5.0'
   openblas:
     require: '%gcc@7.5.0'
   opengl:
@@ -213,7 +218,8 @@ packages:
         spec: openmpi@4.0.5%nvhpc@20.9
     require: 
     - one_of: [
-        "openmpi@4.1.5%gcc@7.5.0 schedulers=slurm fabrics=auto +pmi +cxx +cxx_exceptions +cuda +legacylaunchers",
+        "openmpi@4.1.5%gcc@7.5.0 schedulers=slurm fabrics=ofi +pmi +cxx +cxx_exceptions +cuda +legacylaunchers",
+        "openmpi@4.1.5%oneapi schedulers=slurm fabrics=ofi +pmi +cxx +cxx_exceptions +cuda +legacylaunchers",
         "openmpi@4.0.5%nvhpc@20.9"
     ]
   openssh:
@@ -239,10 +245,18 @@ packages:
     require: '%gcc@7.5.0'
   python:
     require: '%gcc@7.5.0'
+  rdma-core:
+    buildable: false
+    externals:
+    - spec: rdma-core@31.0
+      prefix: /usr
   readline:
     require: '%gcc@7.5.0'
   slurm:
-    require: '+pmix +hwloc +gtk +readline +restd +mariadb ^cups'
+      buildable: false
+      externals:
+      - spec: slurm@20.11.8
+        prefix: /usr
   sqlite:
     require: '%gcc@7.5.0'
   tar: