Merge pull request #361 from trz42/nessi-2023.06-fix-missing-psm2-dep…

…endency

add psm2 to filter-deps and rebuild GROMACS

configure_easybuild

@@ -33,6 +33,12 @@ if [[ "$EESSI_CPU_FAMILY" == "aarch64" ]]; then
     DEPS_TO_FILTER="${DEPS_TO_FILTER},Yasm"
 fi
 
+# Version 2023.06 of NESSI ships PSM2 in the compat layer, so we can filter this out while retaining support for OFA fabric
+# (longer term this is probably not the right move as PSM2 should be configured with accelerator support, hence the restricted version)
+if [[ "$EESSI_VERSION" == "2023.06" ]]; then
+    DEPS_TO_FILTER="${DEPS_TO_FILTER},PSM2"
+fi
+
 export EASYBUILD_FILTER_DEPS=$DEPS_TO_FILTER
 
 export EASYBUILD_MODULE_EXTENSIONS=1

easystacks/pilot.nessi.no/2023.06/rebuilds/20240515-eb-4.9.1-GROMACS-correct-gmxapi-version.yml

@@ -0,0 +1,19 @@
+# 2024.05.15
+# Originally shipped version forgot to bump the gmxapi version and source
+# tarball, it was still using an older version from the 2023.3 tarball. Looking
+# at https://gitlab.com/gromacs/gromacs/-/blob/v2024.1/python_packaging/gmxapi/src/gmxapi/version.py?ref_type=tags#L68,
+# the 2024.1 release includes gmxapi 0.5.0.
+#
+# This also introduced a new build dependency on scikit-build-core for GROMACS
+#
+easyconfigs:
+  - scikit-build-core-0.9.3-GCCcore-13.2.0.eb:
+      options:
+        # from-commit: 61d07bff09afe63cfe1ae35dc58a0c8be01eed62
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/20526
+        from-pr: 20526
+  - GROMACS-2024.1-foss-2023b.eb:
+      options:
+        # from-commit: a0a467a88506c765a93a96b20d7a8fcb01d46b24
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/20522
+        from-pr: 20522

run_tests.sh

@@ -18,7 +18,7 @@ base_dir=$(dirname $(realpath $0))
 source ${base_dir}/init/eessi_defaults
 
 # Git clone has to be run in compat layer, to make the git command available
-./run_in_compat_layer_env.sh "git clone https://github.com/EESSI/test-suite EESSI-test-suite"
+./run_in_compat_layer_env.sh "git clone -b v0.2.0 https://github.com/EESSI/test-suite EESSI-test-suite"
 
 # Run the test suite
 ./test_suite.sh "$@"