Merge branch '2023.06-software.eessi.io' into 2023.06-software.eessi.…

…io_OpenFOAM-v2312

.github/workflows/scorecards.yml

@@ -10,7 +10,7 @@ on:
     - cron: '25 15 * * 3'
   push:
     branches:
-      - '2023.06-software.eessi.io'
+      - '*-software.eessi.io'
 
 # Declare default permissions as read only.
 permissions: read-all

.github/workflows/test-software.eessi.io.yml

@@ -1,6 +1,10 @@
 # documentation: https://help.github.com/en/articles/workflow-syntax-for-github-actions
 name: Check for missing software installations in software.eessi.io
-on: [push, pull_request, workflow_dispatch]
+on:
+  push:
+    branches: [ "*-software.eessi.io" ]
+  pull_request:
+  workflow_dispatch:
 permissions:
   contents: read # to fetch code (actions/checkout)
 jobs:

.github/workflows/test_eessi_container_script.yml

@@ -1,6 +1,10 @@
 # documentation: https://help.github.com/en/articles/workflow-syntax-for-github-actions
 name: Tests for eessi_container.sh script
-on: [push, pull_request, workflow_dispatch]
+on:
+  push:
+    branches: [ "*-software.eessi.io" ]
+  pull_request:
+  workflow_dispatch:
 permissions:
   contents: read # to fetch code (actions/checkout)
 jobs:

.github/workflows/test_licenses.yml

@@ -1,6 +1,9 @@
 # documentation: https://help.github.com/en/articles/workflow-syntax-for-github-actions
 name: Test software licenses
-on: [push, pull_request]
+on:
+  push:
+    branches: [ "*-software.eessi.io" ]
+  pull_request:
 permissions:
   contents: read # to fetch code (actions/checkout)
 jobs:

.github/workflows/tests.yml

@@ -1,6 +1,9 @@
 # documentation: https://help.github.com/en/articles/workflow-syntax-for-github-actions
 name: Tests
-on: [push, pull_request]
+on:
+  push:
+    branches: [ "*-software.eessi.io" ]
+  pull_request:
 permissions:
   contents: read # to fetch code (actions/checkout)
 jobs:

.github/workflows/tests_archdetect.yml

@@ -1,6 +1,9 @@
 # documentation: https://help.github.com/en/articles/workflow-syntax-for-github-actions
 name: Tests for eessi_archdetect.sh
-on: [push, pull_request]
+on:
+  push:
+    branches: [ "*-software.eessi.io" ]
+  pull_request:
 permissions:
   contents: read # to fetch code (actions/checkout)
 jobs:

.github/workflows/tests_init.yml

@@ -1,6 +1,9 @@
 # documentation: https://help.github.com/en/articles/workflow-syntax-for-github-actions
 name: Tests for init scripts
-on: [push, pull_request]
+on:
+  push:
+    branches: [ "*-software.eessi.io" ]
+  pull_request:
 permissions:
   contents: read # to fetch code (actions/checkout)
 jobs:

easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2022b.yml

@@ -0,0 +1,2 @@
+easyconfigs:
+  - BLAST+-2.14.0-gompi-2022b.eb

easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml

@@ -15,6 +15,18 @@ easyconfigs:
   - LSD2-2.4.1-GCCcore-12.3.0.eb
   - MAFFT-7.520-GCC-12.3.0-with-extensions.eb
   - ncbi-vdb-3.0.10-gompi-2023a.eb
+  - MetalWalls-21.06.1-foss-2023a.eb
+  - QuantumESPRESSO-7.3.1-foss-2023a.eb:
+      options:
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/20138
+        from-commit: dbdaacc0739fdee91baa9123864ea4428cf21273
+        # see https://github.com/easybuilders/easybuild-easyblocks/pull/3338
+        include-easyblocks-from-commit: 32e45bd1f2d916732ca5852d55d17fa4d99e388b
+  - CP2K-2023.1-foss-2023a.eb:
+      options:
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/20951
+        from-commit: a92667fe32396bbd4106243658625f7ff2adcd68
+  - amdahl-0.3.1-gompi-2023a.eb
   - OpenFOAM-v2312-foss-2023a.eb:
       options:
         # https://github.com/easybuilders/easybuild-easyblocks/pull/3388

easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023b.yml

@@ -1,3 +1,17 @@
 easyconfigs:
   - IPython-8.17.2-GCCcore-13.2.0.eb
   - dlb-3.4-gompi-2023b.eb
+  - pystencils-1.3.4-gfbf-2023b.eb:
+      options:
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/20889
+        from-commit: c66c4788a17f7e4f55aa23f9fdb782aad97c9ce7
+  - Extrae-4.2.0-gompi-2023b.eb:
+      options:
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21017
+        from-commit: 120f4d56efebd2bc61382db4c84a664a339c66cf
+        # see https://github.com/easybuilders/easybuild-easyblocks/pull/3393
+        include-easyblocks-from-commit: c4951c78d62fa5cf8e9f6fe0ead212d2a4d7cb9c
+  - pyMBE-0.8.0-foss-2023b.eb:
+      options:
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21034
+        from-commit: 76e7fc6657bab64bfbec826540a3a8f0040258f2

easystacks/software.eessi.io/2023.06/rebuilds/20240719-eb-4.9.2-GObject-Introspection-filter-envvars-zen4.yml

@@ -0,0 +1,11 @@
+# 2024.07.19
+# GObject-Introspection sets $LD_LIBRARY_PATH (to many different paths, including $EPREFIX/lib)
+# when calling gcc, and this causes a lot of issues for, especially, scripts using /bin/bash.
+#
+# This rebuild ensures (by using a new EasyBuild hook) that GObject-Introspection will not set
+# environment variables that are configured to be filtered by EasyBuild.
+# 
+# See https://github.com/EESSI/software-layer/issues/196
+easyconfigs:
+  - GObject-Introspection-1.76.1-GCCcore-12.3.0.eb
+  - GObject-Introspection-1.78.1-GCCcore-13.2.0.eb

easystacks/software.eessi.io/2023.06/rebuilds/20240719-eb-4.9.2-GObject-Introspection-filter-envvars.yml

@@ -0,0 +1,14 @@
+# 2024.07.19
+# GObject-Introspection sets $LD_LIBRARY_PATH (to many different paths, including $EPREFIX/lib)
+# when calling gcc, and this causes a lot of issues for, especially, scripts using /bin/bash.
+#
+# This rebuild ensures (by using a new EasyBuild hook) that GObject-Introspection will not set
+# environment variables that are configured to be filtered by EasyBuild.
+# 
+# See https://github.com/EESSI/software-layer/issues/196
+easyconfigs:
+  - GObject-Introspection-1.74.0-GCCcore-12.2.0.eb
+  - GObject-Introspection-1.76.1-GCCcore-12.3.0.eb
+  - GObject-Introspection-1.78.1-GCCcore-13.2.0.eb
+  - at-spi2-core-2.46.0-GCCcore-12.2.0.eb
+  - at-spi2-core-2.49.91-GCCcore-12.3.0.eb

eb_hooks.py

@@ -1,5 +1,6 @@
 # Hooks to customize how EasyBuild installs software in EESSI
 # see https://docs.easybuild.io/en/latest/Hooks.html
+import glob
 import os
 import re
 
@@ -298,6 +299,22 @@ def parse_hook_lammps_remove_deps_for_CI_aarch64(ec, *args, **kwargs):
         raise EasyBuildError("LAMMPS-specific hook triggered for non-LAMMPS easyconfig?!")
 
 
+def parse_hook_CP2K_remove_deps_for_aarch64(ec, *args, **kwargs):
+    """
+    Remove x86_64 specific dependencies for the CI and missing installations to pass on aarch64
+    """
+    if ec.name == 'CP2K' and ec.version in ('2023.1',):
+        if os.getenv('EESSI_CPU_FAMILY') == 'aarch64':
+            # LIBXSMM is not supported on ARM with GCC 12.2.0 and 12.3.0
+            # See https://www.cp2k.org/dev:compiler_support
+            # See https://github.com/easybuilders/easybuild-easyconfigs/pull/20951
+            # we need this hook because we check for missing installations for all CPU targets
+            # on an x86_64 VM in GitHub Actions (so condition based on ARCH in LAMMPS easyconfig is always true)
+            ec['dependencies'] = [dep for dep in ec['dependencies'] if dep[0] not in ('libxsmm',)]
+    else:
+        raise EasyBuildError("CP2K-specific hook triggered for non-CP2K easyconfig?!")
+
+
 def pre_prepare_hook_highway_handle_test_compilation_issues(self, *args, **kwargs):
     """
     Solve issues with compiling or running the tests on both
@@ -357,6 +374,51 @@ def pre_configure_hook_BLIS_a64fx(self, *args, **kwargs):
     else:
         raise EasyBuildError("BLIS-specific hook triggered for non-BLIS easyconfig?!")
 
+def pre_configure_hook_extrae(self, *args, **kwargs):
+    """
+    Pre-configure hook for Extrae
+    - avoid use of 'which' in configure script
+    - specify correct path to binutils/zlib (in compat layer)
+    """
+    if self.name == 'Extrae':
+
+        # determine path to Prefix installation in compat layer via $EPREFIX
+        eprefix = get_eessi_envvar('EPREFIX')
+
+        binutils_lib_path_glob_pattern = os.path.join(eprefix, 'usr', 'lib*', 'binutils', '*-linux-gnu', '2.*')
+        binutils_lib_path = glob.glob(binutils_lib_path_glob_pattern)
+        if len(binutils_lib_path) == 1:
+            self.cfg.update('configopts', '--with-binutils=' + binutils_lib_path[0])
+        else:
+            raise EasyBuildError("Failed to isolate path for binutils libraries using %s, got %s",
+                                 binutils_lib_path_glob_pattern, binutils_lib_path)
+
+        # zlib is a filtered dependency, so we need to manually specify it's location to avoid the host version
+        self.cfg.update('configopts', '--with-libz=' + eprefix)
+
+        # replace use of 'which' with 'command -v', since 'which' is broken in EESSI build container;
+        # this must be done *after* running configure script, because initial configuration re-writes configure script,
+        # and problem due to use of which only pops up when running make ?!
+        self.cfg.update('prebuildopts', "cp config/mpi-macros.m4 config/mpi-macros.m4.orig && sed -i 's/`which /`command -v /g' config/mpi-macros.m4 && ")
+    else:
+        raise EasyBuildError("Extrae-specific hook triggered for non-Extrae easyconfig?!")
+
+
+def pre_configure_hook_gobject_introspection(self, *args, **kwargs):
+    """
+    pre-configure hook for GObject-Introspection:
+    - prevent GObject-Introspection from setting $LD_LIBRARY_PATH if EasyBuild is configured to filter it, see:
+      https://github.com/EESSI/software-layer/issues/196
+    """
+    if self.name == 'GObject-Introspection':
+        # inject a line that removes all items from runtime_path_envvar that are in $EASYBUILD_FILTER_ENVVARS
+        sed_cmd = r'sed -i "s@\(^\s*runtime_path_envvar = \)\(.*\)@'
+        sed_cmd += r'\1\2\n\1 [x for x in runtime_path_envvar if not x in os.environ.get(\'EASYBUILD_FILTER_ENV_VARS\', \'\').split(\',\')]@g"'
+        sed_cmd += ' %(start_dir)s/giscanner/ccompiler.py && '
+        self.cfg.update('preconfigopts', sed_cmd)
+    else:
+        raise EasyBuildError("GObject-Introspection-specific hook triggered for non-GObject-Introspection easyconfig?!")
+
 
 def pre_configure_hook_gromacs(self, *args, **kwargs):
     """
@@ -439,21 +501,6 @@ def pre_configure_hook_wrf_aarch64(self, *args, **kwargs):
         raise EasyBuildError("WRF-specific hook triggered for non-WRF easyconfig?!")
 
 
-def pre_configure_hook_atspi2core_filter_ld_library_path(self, *args, **kwargs):
-    """
-    pre-configure hook for at-spi2-core:
-    - instruct GObject-Introspection's g-ir-scanner tool to not set $LD_LIBRARY_PATH
-      when EasyBuild is configured to filter it, see:
-      https://github.com/EESSI/software-layer/issues/196
-    """
-    if self.name == 'at-spi2-core':
-        if build_option('filter_env_vars') and 'LD_LIBRARY_PATH' in build_option('filter_env_vars'):
-            sed_cmd = 'sed -i "s/gir_extra_args = \[/gir_extra_args = \[\\n  \'--lib-dirs-envvar=FILTER_LD_LIBRARY_PATH\',/g" %(start_dir)s/atspi/meson.build && '
-            self.cfg.update('preconfigopts', sed_cmd)
-    else:
-        raise EasyBuildError("at-spi2-core-specific hook triggered for non-at-spi2-core easyconfig?!")
-
-
 def pre_test_hook(self,*args, **kwargs):
     """Main pre-test hook: trigger custom functions based on software name."""
     if self.name in PRE_TEST_HOOKS:
@@ -697,6 +744,7 @@ def inject_gpu_property(ec):
     'CGAL': parse_hook_cgal_toolchainopts_precise,
     'fontconfig': parse_hook_fontconfig_add_fonts,
     'LAMMPS': parse_hook_lammps_remove_deps_for_CI_aarch64,
+    'CP2K': parse_hook_CP2K_remove_deps_for_aarch64,
     'OpenBLAS': parse_hook_openblas_relax_lapack_tests_num_errors,
     'pybind11': parse_hook_pybind11_replace_catch2,
     'Qt5': parse_hook_qt5_check_qtwebengine_disable,
@@ -713,8 +761,9 @@ def inject_gpu_property(ec):
 }
 
 PRE_CONFIGURE_HOOKS = {
-    'at-spi2-core': pre_configure_hook_atspi2core_filter_ld_library_path,
     'BLIS': pre_configure_hook_BLIS_a64fx,
+    'GObject-Introspection': pre_configure_hook_gobject_introspection,
+    'Extrae': pre_configure_hook_extrae,
     'GROMACS': pre_configure_hook_gromacs,
     'libfabric': pre_configure_hook_libfabric_disable_psm3_x86_64_generic,
     'MetaBAT': pre_configure_hook_metabat_filtered_zlib_dep,

init/bash

@@ -1,7 +1,7 @@
 function show_msg {
   # only echo msg if EESSI_SILENT is unset
   msg=$1
-  if [[ ! -v EESSI_SILENT ]]; then
+  if [[ -z ${EESSI_SILENT+x} ]]; then
     echo "$msg"
   fi
 }

init/eessi_archdetect.sh

@@ -89,7 +89,7 @@ cpupath(){
         *) log "ERROR" "cpupath: Unsupported CPU architecture $machine_type"
     esac
     # spec files are located in a subfolder with this script
-    local base_dir=$(dirname $(realpath $0))
+    local base_dir=$(dirname $(readlink -f $0))
     update_arch_specs "$base_dir/arch_specs/${spec_file}"
 
     # Identify the host CPU vendor

init/eessi_defaults

@@ -12,7 +12,7 @@
 if [[ $(uname -m) == "riscv64" ]]; then
     export EESSI_CVMFS_REPO="${EESSI_CVMFS_REPO_OVERRIDE:=/cvmfs/riscv.eessi.io}"
     export EESSI_VERSION="${EESSI_VERSION_OVERRIDE:=20240402}"
-    if [[ ! -v EESSI_SILENT ]]; then
+    if [[ -z ${EESSI_SILENT+x} ]]; then
         echo "RISC-V architecture detected, but there is no RISC-V support yet in the production repository."
         echo "Automatically switching to version ${EESSI_VERSION} of the RISC-V development repository ${EESSI_CVMFS_REPO}."
         echo "For more details about this repository, see https://www.eessi.io/docs/repositories/riscv.eessi.io/."

init/eessi_environment_variables

@@ -1,6 +1,6 @@
 # this script is *sourced*, not executed, so can't rely on $0 to determine path to self
 # $BASH_SOURCE points to correct path, see also http://mywiki.wooledge.org/BashFAQ/028
-EESSI_INIT_DIR_PATH=$(dirname $(realpath $BASH_SOURCE))
+EESSI_INIT_DIR_PATH=$(dirname $(readlink -f $BASH_SOURCE))
 
 function error() {
     echo -e "\e[31mERROR: $1\e[0m" >&2
@@ -10,7 +10,7 @@ function error() {
 function show_msg {
   # only echo msg if EESSI_SILENT is unset
   msg=$1
-  if [[ ! -v EESSI_SILENT ]]; then
+  if [[ -z ${EESSI_SILENT+x} ]]; then
     echo "$msg"
   fi
 }
@@ -106,6 +106,15 @@ if [ -d $EESSI_PREFIX ]; then
             false
           fi
 
+          # Fix wrong path for RHEL >=8 libcurl 
+	  # This is required here because we ship curl in our compat layer. If we only provided
+	  # curl as a module file we could instead do this via a `modluafooter` in an EasyBuild
+	  # hook (or via an Lmod hook)
+	  rhel_libcurl_file="/etc/pki/tls/certs/ca-bundle.crt"
+          if [ -f $rhel_libcurl_file ]; then
+            show_msg "Found libcurl CAs file at RHEL location, setting CURL_CA_BUNDLE"
+            export CURL_CA_BUNDLE=$rhel_libcurl_file
+          fi
 
         else
           error "EESSI software layer at $EESSI_SOFTWARE_PATH not found!"

init/minimal_eessi_env

@@ -2,7 +2,7 @@
 #
 # this script is *sourced*, not executed, so can't rely on $0 to determine path to self
 # $BASH_SOURCE points to correct path, see also http://mywiki.wooledge.org/BashFAQ/028
-EESSI_INIT_DIR_PATH=$(dirname $(realpath $BASH_SOURCE))
+EESSI_INIT_DIR_PATH=$(dirname $(readlink -f $BASH_SOURCE))
 
 # set up defaults: EESSI_CVMFS_REPO, EESSI_VERSION
 #   script takes *_OVERRIDEs into account