Merge branch '2023.06-software.eessi.io' into Add_CP2K

Author: ocaisa

.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-4.9.2-2023a.yml

@@ -16,6 +16,12 @@ easyconfigs:
   - 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

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

@@ -5,3 +5,9 @@ easyconfigs:
       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

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
 
@@ -373,6 +374,34 @@ 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_gromacs(self, *args, **kwargs):
     """
@@ -732,6 +761,7 @@ 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,
+    '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,