Neves-P
diff --git a/‎EESSI-install-software.sh‎
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diff --git a/‎bot/test.sh‎
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diff --git a/‎create_lmodsitepackage.py‎
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diff --git a/‎easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-4.9.4-001-system.yml‎
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diff --git a/‎easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.0.0-2023a.yml‎
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diff --git a/‎easystacks/software.eessi.io/2023.06/grace/accel/nvidia/eessi-2023.06-eb-4.9.4-2023a-CUDA.yml‎
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diff --git a/‎easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.8.2-2022b.yml‎
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diff --git a/‎easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.2-2023a.yml‎
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diff --git a/‎easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-001-system.yml‎
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@@ -53,6 +53,23 @@ function copy_build_log() {
     fi
 }
 
+function safe_module_use {
+    # add a given non-empty directory to $MODULEPATH if and only if it is not yet in
+    directory=${1}
+
+    if [[ -z ${directory+x} ]]; then
+        echo "safe_module_use: given directory unset or empty; not adding it to \$MODULEPATH (${MODULEPATH})"
+        return
+    fi
+    if [[ ":${MODULEPATH}:" == *":${directory}:"* ]]; then
+        echo "safe_module_use: directory '${directory}' is already in \$MODULEPATH (${MODULEPATH}); not adding it again"
+        return
+    else
+        echo "safe_module_use: directory '${directory}' is not yet in \$MODULEPATH (${MODULEPATH}); adding it"
+        module use ${directory}
+    fi
+}
+
 POSITIONAL_ARGS=()
 
 while [[ $# -gt 0 ]]; do
@@ -260,13 +277,15 @@ if [[ ! -z ${EESSI_DEV_PROJECT} ]]; then
     unset EESSI_CVMFS_INSTALL
     export EESSI_PROJECT_INSTALL=${EESSI_CVMFS_REPO_OVERRIDE}
     echo ">> \$EESSI_PROJECT_INSTALL set to ${EESSI_PROJECT_INSTALL}"
-    # Consider removing this (created in eessi_container.sh)
     mkdir -p ${EESSI_PROJECT_INSTALL}
     # Need to export EESSI_DEV_PROJECT for eessi_container.sh
     export ${EESSI_DEV_PROJECT}
 fi
 
 source $TOPDIR/load_eessi_extend_module.sh ${EESSI_VERSION}
+echo "DEBUG: before loading EESSI-extend // EASYBUILD_INSTALLPATH='${EASYBUILD_INSTALLPATH}'"
+source load_eessi_extend_module.sh ${EESSI_VERSION}
+echo "DEBUG: after loading EESSI-extend //  EASYBUILD_INSTALLPATH='${EASYBUILD_INSTALLPATH}'"
 
 # Install full CUDA SDK and cu* libraries in host_injections
 # Hardcode this for now, see if it works
@@ -286,6 +305,7 @@ fi
 
 # Install NVIDIA drivers in host_injections (if they exist)
 if command_exists "nvidia-smi"; then
+    export LD_LIBRARY_PATH="/.singularity.d/libs:${LD_LIBRARY_PATH}"
     nvidia-smi --version
     ec=$?
     if [ ${ec} -eq 0 ]; then 
@@ -314,6 +334,11 @@ if [ ! -z ${EESSI_ACCELERATOR_TARGET} ]; then
     fi
 fi
 
+echo "DEBUG: adding path '$EASYBUILD_INSTALLPATH/modules/all' to MODULEPATH='${MODULEPATH}'"
+#module use $EASYBUILD_INSTALLPATH/modules/all
+safe_module_use $EASYBUILD_INSTALLPATH/modules/all
+echo "DEBUG: after adding module path // MODULEPATH='${MODULEPATH}'"
+
 if [[ -z ${MODULEPATH} ]]; then
     fatal_error "Failed to set up \$MODULEPATH?!"
 else
@@ -380,6 +405,7 @@ else
     done
 fi
 
+echo "DEBUG: before creating/updating lmod config files // EASYBUILD_INSTALLPATH='${EASYBUILD_INSTALLPATH}'"
 if [[ ! -z ${EESSI_DEV_PROJECT} ]]; then
     # Make sure .lmod files are not checked for dev.eeessi.io
     export LMOD_CONFIG_DIR="${EASYBUILD_INSTALLPATH_STANDARD}/.lmod"
@@ -390,6 +416,7 @@ else
 fi
 
 lmod_rc_file="$LMOD_CONFIG_DIR/lmodrc.lua"
+echo "DEBUG: lmod_rc_file='${lmod_rc_file}'"
 if [[ ! -z ${EESSI_ACCELERATOR_TARGET} ]]; then
     # EESSI_ACCELERATOR_TARGET is set, so let's remove the accelerator path from $lmod_rc_file
     lmod_rc_file=$(echo ${lmod_rc_file} | sed "s@/accel/${EESSI_ACCELERATOR_TARGET}@@")
 
@@ -192,6 +192,10 @@ COMMON_ARGS+=("--mode" "run")
 [[ ! -z ${HTTPS_PROXY} ]] && COMMON_ARGS+=("--https-proxy" "${HTTPS_PROXY}")
 [[ ! -z ${REPOSITORY} ]] && COMMON_ARGS+=("--repository" "${REPOSITORY}")
 
+# pass through '--contain' to avoid leaking in scripts into the container session
+# note, --pass-through can be used multiple times if needed
+COMMON_ARGS+=("--pass-through" "--contain")
+
 # make sure to use the same parent dir for storing tarballs of tmp
 PREVIOUS_TMP_DIR=${PWD}/previous_tmp
 
 
@@ -199,10 +199,31 @@
     end
 end
 
+local function eessi_scipy_2022b_test_failures_message(t)
+    local cpuArch = os.getenv("EESSI_SOFTWARE_SUBDIR")
+    local graceArch = 'aarch64/nvidia/grace'
+    local fullModuleName = 'SciPy-bundle/2023.02-gfbf-2022b'
+    local moduleVersionArchMatch = t.modFullName == fullModuleName and cpuArch == graceArch
+    if moduleVersionArchMatch and not os.getenv("EESSI_IGNORE_MODULE_WARNINGS") then
+    -- Print a message on loading SciPy-bundle version == 2023.02 informing about the higher number of
+    -- test failures and recommend using other versions available via EESSI.
+    -- A message and not a warning as the exit code would break CI runs otherwise.
+        local simpleName = string.match(t.modFullName, "(.-)/")
+        local advice = 'The module ' .. t.modFullName .. ' will be loaded. However, note that\\n'
+        advice = advice .. 'during its building for the CPU microarchitecture ' .. graceArch .. ' from a\\n'
+        advice = advice .. 'total of 52.730 unit tests a larger number (46) than usually (2-4) failed. If\\n'
+        advice = advice .. 'you encounter issues while using ' .. t.modFullName .. ', please,\\n'
+        advice = advice .. 'consider using one of the other versions of ' .. simpleName .. ' that are also provided\\n'
+        advice = advice .. 'for the same CPU microarchitecture.\\n'
+        LmodMessage("\\n", advice)
+    end
+end
+
 -- Combine both functions into a single one, as we can only register one function as load hook in lmod
 -- Also: make it non-local, so it can be imported and extended by other lmodrc files if needed
 function eessi_load_hook(t)
     eessi_espresso_deprecated_message(t)
+    eessi_scipy_2022b_test_failures_message(t)
     -- Only apply CUDA and cu*-library hooks if the loaded module is in the EESSI prefix
     -- This avoids getting an Lmod Error when trying to load a CUDA or cu* module from a local software stack
     if from_eessi_prefix(t) then
 
@@ -0,0 +1,20 @@
+easyconfigs:
+  - EasyBuild-4.8.2.eb
+  - EasyBuild-4.9.0.eb
+  - EasyBuild-4.9.1.eb
+  - EasyBuild-4.9.2.eb
+  - EasyBuild-4.9.3.eb
+  - EasyBuild-4.9.4.eb:
+      options:
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21465
+        from-commit: 39cdebd7bd2cb4a9c170ee22439401316b2e7a25
+  - Nextflow-23.10.0.eb
+  - ReFrame-4.3.3.eb:
+      options:
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/22183
+        from-commit: 2b2fe53c885799cbf13b77ddfa9532c48b296e9d  
+  - ReFrame-4.6.2.eb
+  - Pandoc-3.6.2.eb:
+      options:
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/22493
+        from-commit: da8ed20bad0dd1c6533c568f6c4fbb7c3d15342e
@@ -0,0 +1,6 @@
+easyconfigs:
+  - Siesta-5.2.2-foss-2023a.eb:
+      options:
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/22292
+        # and https://github.com/easybuilders/easybuild-easyconfigs/pull/22646
+        from-commit: b212c00fdc3983678037429719f1b210cb978b42
@@ -0,0 +1,20 @@
+easyconfigs:
+  - CUDA-12.1.1.eb:
+      options:
+        accept-eula-for: CUDA
+        # see https://github.com/easybuilders/easybuild-easyblocks/pull/3516
+        include-easyblocks-from-commit: 3469151ce7e4f85415c877dee555aeea7691c757
+  - CUDA-Samples-12.1-GCC-12.3.0-CUDA-12.1.1.eb
+  - UCX-CUDA-1.14.1-GCCcore-12.3.0-CUDA-12.1.1.eb
+  - UCC-CUDA-1.2.0-GCCcore-12.3.0-CUDA-12.1.1.eb
+  - OSU-Micro-Benchmarks-7.2-gompi-2023a-CUDA-12.1.1.eb
+  - ESPResSo-4.2.2-foss-2023a-CUDA-12.1.1.eb:
+      options:
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21440
+        from-commit: 5525968921d7b5eae54f7d16391201e17ffae13c
+  - cuDNN-8.9.2.26-CUDA-12.1.1.eb
+  - LightGBM-4.5.0-foss-2023a-CUDA-12.1.1.eb:
+      options:
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21699
+        from-commit: e3407bd127d248c08960f6b09c973da0fdecc2c3
+  - NCCL-2.18.3-GCCcore-12.3.0-CUDA-12.1.1.eb 
@@ -0,0 +1,25 @@
+easyconfigs:
+  - CUDA-12.4.0.eb:
+      options:
+        accept-eula-for: CUDA
+        # see https://github.com/easybuilders/easybuild-easyblocks/pull/3516
+        include-easyblocks-from-commit: 3469151ce7e4f85415c877dee555aeea7691c757
+  - UCX-CUDA-1.15.0-GCCcore-13.2.0-CUDA-12.4.0.eb
+  - UCC-CUDA-1.2.0-GCCcore-13.2.0-CUDA-12.4.0.eb:
+      options:
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21565
+        from-commit: 46141a3f40e699433fac03af2d3ed81bd5a62da7
+  - OSU-Micro-Benchmarks-7.5-gompi-2023b-CUDA-12.4.0.eb:
+      options:
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21926
+        # from-commit: de79ec74eb076e1aceda5e21235a73c05ed6764c
+        # use merge commit
+        from-commit: f3bd10b19f7caf4de3302bc7a73749341db9c7d8
+  - GROMACS-2024.4-foss-2023b-CUDA-12.4.0.eb:
+      options:
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21549
+        # commit below is the merge commit
+        from-commit: 12b53341343967ce5a402fe8190a3c85bce7d49b
+        # see https://github.com/easybuilders/easybuild-easyblocks/pull/3523
+        # commit below is last one before the merge commit
+        include-easyblocks-from-commit: 90495ed23d26b3d5fd8162bf5d7b4c073a0682fe
@@ -0,0 +1,11 @@
+easyconfigs:
+# from here on built originally with EB 4.8.2
+# need to keep building Qt5 with 4.8.2 because more recent versions include an
+# updated easyblock for python which doesn't work correctly for Python-2.7.18
+  - Qt5-5.15.7-GCCcore-12.2.0.eb
+# try to also build QE with EB 4.8.2 --> worked but it looks like we may not have
+# used the FoX library, see https://github.com/easybuilders/easybuild-easyconfigs/pull/20070/files#diff-b5e488fd7d21901d2307ed7994868853061fb5c60080e91cb186e2f937e45522
+# so we move building QE 7.2 with EB 4.9.4; that failed plus QE was not built
+# with the FoX library for any other of the supported CPU microarchitectures,
+# hence we keep building it with EB 4.8.2 (here in this easystack file)
+  - QuantumESPRESSO-7.2-foss-2022b.eb
@@ -0,0 +1,6 @@
+easyconfigs:
+# in the latest easyconfig, Time::HiRes extension has been removed
+# we need to build Perl-bundle-CPAN using EB 4.9.2 to stay in sync with builds for other archs in EESSI
+# see https://github.com/easybuilders/easybuild-easyconfigs/pull/21198
+# Perl-bundle-CPAN is a dependency of BioPerl
+  - Perl-bundle-CPAN-5.36.1-GCCcore-12.3.0.eb
@@ -14,3 +14,7 @@ easyconfigs:
         # see https://github.com/easybuilders/easybuild-easyconfigs/pull/22183
         from-commit: 2b2fe53c885799cbf13b77ddfa9532c48b296e9d  
   - ReFrame-4.6.2.eb
+  - Pandoc-3.6.2.eb:
+      options:
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/22493
+        from-commit: da8ed20bad0dd1c6533c568f6c4fbb7c3d15342e