{chem}[GCC/14.2.0] Libint v2.11.1 w/ lmax 6 cp2k, libvori v220621, libxsmm v1.17 by maxim-masterov · Pull Request #23593 · easybuilders/easybuild-easyconfigs

maxim-masterov · 2025-08-07T13:41:39Z

(created using eb --new-pr)

Depends on:

PLUMED-2.9.4 - {chem}[foss/2025a] AmberTools v25.2 #23420
~~cp2k.py- Adapt cp2k regtest argument easybuild-easyblocks#3623~~

github-actions · 2025-08-07T13:42:13Z

Updated software `Libint-2.11.1-GCC-14.2.0-lmax-6-cp2k.eb`

Diff against Libint-2.7.2-GCC-13.2.0-lmax-6-cp2k.eb

easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-13.2.0-lmax-6-cp2k.eb

diff --git a/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-13.2.0-lmax-6-cp2k.eb b/easybuild/easyconfigs/l/Libint/Libint-2.11.1-GCC-14.2.0-lmax-6-cp2k.eb
index 5aab71a502..7870315953 100644
--- a/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-13.2.0-lmax-6-cp2k.eb
+++ b/easybuild/easyconfigs/l/Libint/Libint-2.11.1-GCC-14.2.0-lmax-6-cp2k.eb
@@ -1,9 +1,10 @@
 ##
 # This easyconfig is based on the easy config written originally by Robert Mijakovic <robert.mijakovic@lxp.lu>
 # Author:    Ben Czaja (SURF)
+#            maxim-masterov (SURF)
 ##
 name = 'Libint'
-version = '2.7.2'
+version = '2.11.1'
 local_lmax = 6
 # custom configuration, to be used as dependency for CP2K
 versionsuffix = '-lmax-%s-cp2k' % local_lmax
@@ -12,31 +13,22 @@ homepage = 'https://github.com/evaleev/libint'
 description = """Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body
  matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory."""
 
-toolchain = {'name': 'GCC', 'version': '13.2.0'}
+toolchain = {'name': 'GCC', 'version': '14.2.0'}
 toolchainopts = {'pic': True, 'cstd': 'c++11'}
 
 source_urls = ['https://github.com/evaleev/libint/archive']
 sources = ['v%(version)s.tar.gz']
-patches = [
-    'Libint-2.7.2_remove-test-permute.patch',
-    'Libint-2.7.2_remove-test-eri.patch',
-    'Libint-2.7.2_update-catch-hpp-fix-MINSIGSTKSZ.patch',
-]
 checksums = [
-    {'v2.7.2.tar.gz': 'fd0466ce9eb6786b8c5bbe3d510e387ed44b198a163264dfd7e60b337e295fd9'},
-    {'Libint-2.7.2_remove-test-permute.patch': 'b019e66a2a3dc7e83ee8a60aa1ae78955a8af4df90ab07b7e57d2ee004ce3677'},
-    {'Libint-2.7.2_remove-test-eri.patch': '4dd7b2993b6fdebb57e5c14faa9bf46117ae42100c686ace82fe26b7cb0312ab'},
-    {'Libint-2.7.2_update-catch-hpp-fix-MINSIGSTKSZ.patch':
-     'd974418064b3ea3be914d95ae23c64f307f33d205b0ab3c79fd6ecf9fc6b57fd'},
+    {'v2.11.1.tar.gz': '58ab0f893d94cbed3ab35a6c26ec5e4d8541c59889407a6d30c50b8ea415bdf3'},
 ]
 
 builddependencies = [
-    ('Autotools', '20220317'),
+    ('Autotools', '20240712'),
     ('GMP', '6.3.0'),
-    ('Boost', '1.83.0'),
+    ('Boost', '1.88.0'),
     ('Eigen', '3.4.0'),
-    ('Python', '3.11.5'),
-    ('CMake', '3.27.6'),
+    ('Python', '3.13.1'),
+    ('CMake', '3.31.3'),
 ]
 
 # configure options as required by CP2K,

Diff against Libint-2.7.2-GCC-12.3.0-lmax-6-cp2k.eb

easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-12.3.0-lmax-6-cp2k.eb

diff --git a/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-12.3.0-lmax-6-cp2k.eb b/easybuild/easyconfigs/l/Libint/Libint-2.11.1-GCC-14.2.0-lmax-6-cp2k.eb
index df4157f143..7870315953 100644
--- a/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-12.3.0-lmax-6-cp2k.eb
+++ b/easybuild/easyconfigs/l/Libint/Libint-2.11.1-GCC-14.2.0-lmax-6-cp2k.eb
@@ -1,9 +1,10 @@
 ##
 # This easyconfig is based on the easy config written originally by Robert Mijakovic <robert.mijakovic@lxp.lu>
 # Author:    Ben Czaja (SURF)
+#            maxim-masterov (SURF)
 ##
 name = 'Libint'
-version = '2.7.2'
+version = '2.11.1'
 local_lmax = 6
 # custom configuration, to be used as dependency for CP2K
 versionsuffix = '-lmax-%s-cp2k' % local_lmax
@@ -12,31 +13,22 @@ homepage = 'https://github.com/evaleev/libint'
 description = """Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body
  matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory."""
 
-toolchain = {'name': 'GCC', 'version': '12.3.0'}
+toolchain = {'name': 'GCC', 'version': '14.2.0'}
 toolchainopts = {'pic': True, 'cstd': 'c++11'}
 
 source_urls = ['https://github.com/evaleev/libint/archive']
 sources = ['v%(version)s.tar.gz']
-patches = [
-    'Libint-2.7.2_remove-test-permute.patch',
-    'Libint-2.7.2_remove-test-eri.patch',
-    'Libint-2.7.2_update-catch-hpp-fix-MINSIGSTKSZ.patch',
-]
 checksums = [
-    {'v2.7.2.tar.gz': 'fd0466ce9eb6786b8c5bbe3d510e387ed44b198a163264dfd7e60b337e295fd9'},
-    {'Libint-2.7.2_remove-test-permute.patch': 'b019e66a2a3dc7e83ee8a60aa1ae78955a8af4df90ab07b7e57d2ee004ce3677'},
-    {'Libint-2.7.2_remove-test-eri.patch': '4dd7b2993b6fdebb57e5c14faa9bf46117ae42100c686ace82fe26b7cb0312ab'},
-    {'Libint-2.7.2_update-catch-hpp-fix-MINSIGSTKSZ.patch':
-     'd974418064b3ea3be914d95ae23c64f307f33d205b0ab3c79fd6ecf9fc6b57fd'},
+    {'v2.11.1.tar.gz': '58ab0f893d94cbed3ab35a6c26ec5e4d8541c59889407a6d30c50b8ea415bdf3'},
 ]
 
 builddependencies = [
-    ('Autotools', '20220317'),
-    ('GMP', '6.2.1'),
-    ('Boost', '1.82.0'),
+    ('Autotools', '20240712'),
+    ('GMP', '6.3.0'),
+    ('Boost', '1.88.0'),
     ('Eigen', '3.4.0'),
-    ('Python', '3.11.3'),
-    ('CMake', '3.26.3'),
+    ('Python', '3.13.1'),
+    ('CMake', '3.31.3'),
 ]
 
 # configure options as required by CP2K,

Diff against Libint-2.7.2-GCC-12.2.0-lmax-6-cp2k.eb

easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-12.2.0-lmax-6-cp2k.eb

diff --git a/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-12.2.0-lmax-6-cp2k.eb b/easybuild/easyconfigs/l/Libint/Libint-2.11.1-GCC-14.2.0-lmax-6-cp2k.eb
index cc27408e81..7870315953 100644
--- a/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-12.2.0-lmax-6-cp2k.eb
+++ b/easybuild/easyconfigs/l/Libint/Libint-2.11.1-GCC-14.2.0-lmax-6-cp2k.eb
@@ -1,9 +1,10 @@
 ##
 # This easyconfig is based on the easy config written originally by Robert Mijakovic <robert.mijakovic@lxp.lu>
 # Author:    Ben Czaja (SURF)
+#            maxim-masterov (SURF)
 ##
 name = 'Libint'
-version = '2.7.2'
+version = '2.11.1'
 local_lmax = 6
 # custom configuration, to be used as dependency for CP2K
 versionsuffix = '-lmax-%s-cp2k' % local_lmax
@@ -12,31 +13,22 @@ homepage = 'https://github.com/evaleev/libint'
 description = """Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body
  matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory."""
 
-toolchain = {'name': 'GCC', 'version': '12.2.0'}
+toolchain = {'name': 'GCC', 'version': '14.2.0'}
 toolchainopts = {'pic': True, 'cstd': 'c++11'}
 
 source_urls = ['https://github.com/evaleev/libint/archive']
 sources = ['v%(version)s.tar.gz']
-patches = [
-    'Libint-2.7.2_remove-test-permute.patch',
-    'Libint-2.7.2_remove-test-eri.patch',
-    'Libint-2.7.2_update-catch-hpp-fix-MINSIGSTKSZ.patch',
-]
 checksums = [
-    {'v2.7.2.tar.gz': 'fd0466ce9eb6786b8c5bbe3d510e387ed44b198a163264dfd7e60b337e295fd9'},
-    {'Libint-2.7.2_remove-test-permute.patch': 'b019e66a2a3dc7e83ee8a60aa1ae78955a8af4df90ab07b7e57d2ee004ce3677'},
-    {'Libint-2.7.2_remove-test-eri.patch': '4dd7b2993b6fdebb57e5c14faa9bf46117ae42100c686ace82fe26b7cb0312ab'},
-    {'Libint-2.7.2_update-catch-hpp-fix-MINSIGSTKSZ.patch':
-     'd974418064b3ea3be914d95ae23c64f307f33d205b0ab3c79fd6ecf9fc6b57fd'},
+    {'v2.11.1.tar.gz': '58ab0f893d94cbed3ab35a6c26ec5e4d8541c59889407a6d30c50b8ea415bdf3'},
 ]
 
 builddependencies = [
-    ('Autotools', '20220317'),
-    ('GMP', '6.2.1'),
-    ('Boost', '1.81.0'),
+    ('Autotools', '20240712'),
+    ('GMP', '6.3.0'),
+    ('Boost', '1.88.0'),
     ('Eigen', '3.4.0'),
-    ('Python', '3.10.8'),
-    ('CMake', '3.24.3'),
+    ('Python', '3.13.1'),
+    ('CMake', '3.31.3'),
 ]
 
 # configure options as required by CP2K,

Updated software `libvori-220621-GCCcore-14.2.0.eb`

Diff against libvori-220621-GCCcore-14.3.0.eb

easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-14.3.0.eb

diff --git a/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-14.3.0.eb b/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-14.2.0.eb
index 866c39a8c1..4b01142051 100644
--- a/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-14.3.0.eb
+++ b/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-14.2.0.eb
@@ -8,15 +8,15 @@ description = """C++ library implementing the Voronoi integration as well as the
 file format. The present version of libvori is a very early development
 version, which is hard-coded to work with the CP2k program package."""
 
-toolchain = {'name': 'GCCcore', 'version': '14.3.0'}
+toolchain = {'name': 'GCCcore', 'version': '14.2.0'}
 
 source_urls = ['https://brehm-research.de/files/']
 sources = [SOURCE_TAR_GZ]
 checksums = ['1cfa98c564814bddacf1c0e7f11582137d758668f6307e6eb392c72317984c14']
 
 builddependencies = [
-    ('CMake', '3.31.8'),
-    ('binutils', '2.44'),
+    ('CMake', '3.31.3'),
+    ('binutils', '2.42'),
 ]
 
 sanity_check_paths = {

Diff against libvori-220621-GCCcore-13.3.0.eb

easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-13.3.0.eb

diff --git a/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-13.3.0.eb b/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-14.2.0.eb
index 2f9e1245c9..4b01142051 100644
--- a/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-13.3.0.eb
+++ b/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-14.2.0.eb
@@ -8,14 +8,14 @@ description = """C++ library implementing the Voronoi integration as well as the
 file format. The present version of libvori is a very early development
 version, which is hard-coded to work with the CP2k program package."""
 
-toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
+toolchain = {'name': 'GCCcore', 'version': '14.2.0'}
 
 source_urls = ['https://brehm-research.de/files/']
 sources = [SOURCE_TAR_GZ]
 checksums = ['1cfa98c564814bddacf1c0e7f11582137d758668f6307e6eb392c72317984c14']
 
 builddependencies = [
-    ('CMake', '3.29.3'),
+    ('CMake', '3.31.3'),
     ('binutils', '2.42'),
 ]

Diff against libvori-220621-GCCcore-13.2.0.eb

easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-13.2.0.eb

diff --git a/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-13.2.0.eb b/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-14.2.0.eb
index 407b52d6df..4b01142051 100644
--- a/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-13.2.0.eb
+++ b/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-14.2.0.eb
@@ -8,15 +8,15 @@ description = """C++ library implementing the Voronoi integration as well as the
 file format. The present version of libvori is a very early development
 version, which is hard-coded to work with the CP2k program package."""
 
-toolchain = {'name': 'GCCcore', 'version': '13.2.0'}
+toolchain = {'name': 'GCCcore', 'version': '14.2.0'}
 
 source_urls = ['https://brehm-research.de/files/']
 sources = [SOURCE_TAR_GZ]
 checksums = ['1cfa98c564814bddacf1c0e7f11582137d758668f6307e6eb392c72317984c14']
 
 builddependencies = [
-    ('CMake', '3.27.6'),
-    ('binutils', '2.40'),
+    ('CMake', '3.31.3'),
+    ('binutils', '2.42'),
 ]
 
 sanity_check_paths = {

Updated software `libxsmm-1.17-GCC-14.2.0.eb`

Diff against libxsmm-1.17-GCC-13.3.0.eb

easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-13.3.0.eb

diff --git a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-13.3.0.eb b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-14.2.0.eb
index 24520be07d..f2c34ab2ce 100644
--- a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-13.3.0.eb
+++ b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-14.2.0.eb
@@ -7,7 +7,7 @@ homepage = 'https://github.com/libxsmm/libxsmm'
 description = """LIBXSMM is a library for small dense and small sparse matrix-matrix multiplications
 targeting Intel Architecture (x86)."""
 
-toolchain = {'name': 'GCC', 'version': '13.3.0'}
+toolchain = {'name': 'GCC', 'version': '14.2.0'}
 
 source_urls = ['https://github.com/libxsmm/libxsmm/archive/']
 sources = ['%(version)s.tar.gz']
@@ -24,4 +24,6 @@ sanity_check_paths = {
     'dirs': ['share']
 }
 
+sanity_check_commands = ["libxsmm_gemm_generator | grep ^Usage"]
+
 moduleclass = 'math'

Diff against libxsmm-1.17-GCC-13.2.0.eb

easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-13.2.0.eb

diff --git a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-13.2.0.eb b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-14.2.0.eb
index 1e4ee22943..f2c34ab2ce 100644
--- a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-13.2.0.eb
+++ b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-14.2.0.eb
@@ -7,7 +7,7 @@ homepage = 'https://github.com/libxsmm/libxsmm'
 description = """LIBXSMM is a library for small dense and small sparse matrix-matrix multiplications
 targeting Intel Architecture (x86)."""
 
-toolchain = {'name': 'GCC', 'version': '13.2.0'}
+toolchain = {'name': 'GCC', 'version': '14.2.0'}
 
 source_urls = ['https://github.com/libxsmm/libxsmm/archive/']
 sources = ['%(version)s.tar.gz']
@@ -24,4 +24,6 @@ sanity_check_paths = {
     'dirs': ['share']
 }
 
+sanity_check_commands = ["libxsmm_gemm_generator | grep ^Usage"]
+
 moduleclass = 'math'

Diff against libxsmm-1.17-GCC-12.3.0.eb

easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-12.3.0.eb

diff --git a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-12.3.0.eb b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-14.2.0.eb
index 4fb17fd7e2..f2c34ab2ce 100644
--- a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-12.3.0.eb
+++ b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-14.2.0.eb
@@ -7,7 +7,7 @@ homepage = 'https://github.com/libxsmm/libxsmm'
 description = """LIBXSMM is a library for small dense and small sparse matrix-matrix multiplications
 targeting Intel Architecture (x86)."""
 
-toolchain = {'name': 'GCC', 'version': '12.3.0'}
+toolchain = {'name': 'GCC', 'version': '14.2.0'}
 
 source_urls = ['https://github.com/libxsmm/libxsmm/archive/']
 sources = ['%(version)s.tar.gz']
@@ -24,4 +24,6 @@ sanity_check_paths = {
     'dirs': ['share']
 }
 
+sanity_check_commands = ["libxsmm_gemm_generator | grep ^Usage"]
+
 moduleclass = 'math'

pavelToman · 2025-08-12T08:25:25Z

I also made some updates to cp2k.py block: easybuilders/easybuild-easyblocks#3862

maxim-masterov · 2025-08-12T09:55:14Z

@pavelToman
I think that easyblocks from easybuilders/easybuild-easyblocks#3862 and easybuilders/easybuild-easyblocks#3623 should be merged. If I use your easyblock, the installation is failing at the "testing" step.

pavelToman · 2025-08-12T13:55:06Z

@pavelToman I think that easyblocks from easybuilders/easybuild-easyblocks#3862 and easybuilders/easybuild-easyblocks#3623 should be merged. If I use your easyblock, the installation is failing at the "testing" step.

Yes, agree, we could merge it.
I am just testing your changes to the test command.

pavelToman · 2025-08-12T19:20:47Z

Test report by @pavelToman
SUCCESS
Build succeeded for 6 out of 6 (5 easyconfigs in total)
node3908.accelgor.os - Linux RHEL 9.4, x86_64, AMD EPYC 7413 24-Core Processor, Python 3.9.18
See https://gist.github.com/pavelToman/b41744da0937ddf726704b5cc1cf77a1 for a full test report.

This was built with my easyblock only with one change in test_step:

            if LooseVersion(self.version) >= LooseVersion('2025'):
                exedir = os.path.join(self.cfg['start_dir'], 'exe', self.typearch)
            else:
                exedir = self.typearch

I will test it either with other changes form easybuilders/easybuild-easyblocks#3623 to my easyblock

pavelToman · 2025-08-13T14:45:19Z

So I merged the easyblock PRs and for v2025.2 it seems good:

For v2023.1 it is failing - I am working on the fix: easybuilders/easybuild-easyblocks#3623 (comment)

pavelToman · 2025-08-14T09:28:01Z

there is a new cp2k easyblock PR for this:

Update CP2K easyblock for v2024 and v2025 easybuild-easyblocks#3888

pavelToman · 2025-08-14T09:28:36Z

@boegelbot please test @ jsc-zen3 EB_ARGS="--include-easyblocks-from-pr 3888"

boegelbot · 2025-08-14T09:30:11Z

@pavelToman: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=23593 EB_ARGS="--include-easyblocks-from-pr 3888" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23593 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7588

Test results coming soon (I hope)...

Details

- notification for comment with ID 3187750619 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

pavelToman · 2025-08-14T15:06:55Z

Test report by @pavelToman
FAILED
Build succeeded for 4 out of 6 (5 easyconfigs in total)
node4001.donphan.os - Linux RHEL 9.4, x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz, 1 x NVIDIA NVIDIA A2, 570.133.20, Python 3.9.18
See https://gist.github.com/pavelToman/3c495969d38bfca72108a7aaefc84171 for a full test report.

Test step of Libint-2.11.1 build failed on one test.
This seems as a FP round-off differences between the C++ reference path and the Fortran bindings. The largest relative error is ~3.8×10⁻¹².

boegelbot · 2025-08-14T15:55:53Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3888
SUCCESS
Build succeeded for 5 out of 5 (5 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/29439c263d47cef0e03e822552cb3184 for a full test report.

pavelToman · 2025-08-15T08:58:23Z

@boegelbot please test @ jsc-zen3 EB_ARGS="--include-easyblocks-from-pr 3888"

boegelbot · 2025-08-15T09:00:13Z

@pavelToman: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=23593 EB_ARGS="--include-easyblocks-from-pr 3888 --ignore-test-failure" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23593 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7597

Test results coming soon (I hope)...

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boegelbot · 2025-08-15T12:52:19Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3888
SUCCESS
Build succeeded (with --ignore-test-failure) for 5 out of 5 (5 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/e87b6660ce3625a0880380fb5c5186d4 for a full test report.

pavelToman · 2025-08-15T13:07:30Z

@boegelbot please test @ jsc-zen3 EB_ARGS="--include-easyblocks-from-pr 3888"

boegelbot · 2025-08-15T13:10:16Z

@pavelToman: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=23593 EB_ARGS="--include-easyblocks-from-pr 3888" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23593 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7601

Test results coming soon (I hope)...

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boegelbot · 2025-08-15T16:49:38Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3888
SUCCESS
Build succeeded for 5 out of 5 (5 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/4840dd1553ea34eb8c5124a5d0c76bea for a full test report.

pavelToman · 2025-08-18T10:03:50Z

There is a new PR for CP2K-2025.2 either with SIRIUS:

{lib}[foss/2025a] CP2K v2025.2, SIRIUS v7.7.0, ... #23696

But it needs also dependencies from this PR.
@maxim-masterov could you please change this PR - delete CP2K and only let the deps be in this PR?

maxim-masterov · 2025-08-18T10:25:46Z

There is a new PR for CP2K-2025.2 either with SIRIUS:

{lib}[foss/2025a] CP2K v2025.2, SIRIUS v7.7.0, pugixml v1.15, ... #23696

But it needs also dependencies from this PR. @maxim-masterov could you please change this PR - delete CP2K and only let the deps be in this PR?

Fine by me, done

pavelToman · 2025-08-18T10:51:24Z

There is a new PR for CP2K-2025.2 either with SIRIUS:

{lib}[foss/2025a] CP2K v2025.2, SIRIUS v7.7.0, pugixml v1.15, ... #23696

But it needs also dependencies from this PR. @maxim-masterov could you please change this PR - delete CP2K and only let the deps be in this PR?

Fine by me, done

CP2K-2025.2-foss-2025a.eb is still in this PR

maxim-masterov · 2025-08-18T11:12:17Z

sorry, my bad, fixed

pavelToman · 2025-08-18T11:34:06Z

@boegelbot please test @ jsc-zen3

boegelbot · 2025-08-18T11:40:15Z

@pavelToman: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=23593 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23593 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7638

Test results coming soon (I hope)...

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boegelbot · 2025-08-18T14:11:48Z

Test report by @boegelbot
SUCCESS
Build succeeded for 4 out of 4 (4 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/e835b352d5edda0ddabab1756b0f0c91 for a full test report.

pavelToman · 2025-09-03T15:08:07Z

Test report by @pavelToman
SUCCESS
Build succeeded for 5 out of 5 (4 easyconfigs in total)
node4216.shinx.os - Linux RHEL 9.4, x86_64, AMD EPYC 9654 96-Core Processor, Python 3.9.18
See https://gist.github.com/pavelToman/6d685458c15c8037969b80cd69bbf892 for a full test report.

boegel · 2025-09-10T08:42:33Z

Test report by @boegel
FAILED
Build succeeded for 3 out of 4 (4 easyconfigs in total)
node3590.doduo.os - Linux RHEL 9.4, x86_64, AMD EPYC 7552 48-Core Processor (zen2), Python 3.9.18
See https://gist.github.com/boegel/574290907a630024d4014a582f3dd450 for a full test report.

boegel · 2025-09-10T09:34:20Z

94% tests passed, 1 tests failed out of 17

17/17 Test #17: libint2/fortran_test/run .........***Failed    0.01 sec
Elem 12 di= 1, : C = -0.0035326758778096794, Fortran = -0.0035326758778113868, rel_error = 4.8331679448859915e-13
Elem 0 di= 1, : C = -0.0035326758778096799, Fortran = -0.0035326758778113955, rel_error = 4.856492860037841e-13
Elem 4 di= 1, : C = 0.00032277963454247388, Fortran = 0.00032277963454265299, rel_error = 5.548993174507006e-13

pavelToman · 2025-09-10T09:58:01Z

94% tests passed, 1 tests failed out of 17

17/17 Test #17: libint2/fortran_test/run .........***Failed    0.01 sec
Elem 12 di= 1, : C = -0.0035326758778096794, Fortran = -0.0035326758778113868, rel_error = 4.8331679448859915e-13
Elem 0 di= 1, : C = -0.0035326758778096799, Fortran = -0.0035326758778113955, rel_error = 4.856492860037841e-13
Elem 4 di= 1, : C = 0.00032277963454247388, Fortran = 0.00032277963454265299, rel_error = 5.548993174507006e-13

Yes, this happens to me either, but on next run it passes. There is a little difference in results. The GPT told me:

Newer GCC + arch flags (e.g., -march=native, x86-64-v3) enable FMA and other transforms that change rounding
slightly. The C++ side may fuse multiplies/adds while the Fortran side (or a different code path) doesn’t, so values differ
at the ~1e-12 level. The test assumes identical FP behavior and uses a very tight (~1e-13) relative tolerance. Known
reports document these “tiny differences” with AVX builds

pavelToman · 2025-09-10T13:03:28Z

Test report by @pavelToman
SUCCESS
Build succeeded for 5 out of 5 (4 easyconfigs in total)
node3502.doduo.os - Linux RHEL 9.4, x86_64, AMD EPYC 7552 48-Core Processor, Python 3.9.18
See https://gist.github.com/pavelToman/6d6644c6687fa0f7512a52ada9c82b48 for a full test report.

pavelToman · 2025-10-23T10:33:34Z

Test report by @pavelToman
SUCCESS
Build succeeded for 4 out of 4 (4 easyconfigs in total)
node4301.litleo.os - Linux RHEL 9.6, x86_64, AMD EPYC 9454P 48-Core Processor, 1 x NVIDIA NVIDIA H100 NVL, 580.95.05, Python 3.9.21
See https://gist.github.com/pavelToman/61ba1d700c62823c99d1a981f16d2c7a for a full test report.

boegel · 2025-11-22T19:47:02Z

Test report by @boegel
SUCCESS
Build succeeded for 4 out of 4 (total: 2 hours 17 mins 17 secs) (4 easyconfigs in total)
node3591.doduo.os - Linux RHEL 9.6, x86_64, AMD EPYC 7552 48-Core Processor (zen2), Python 3.9.21
See https://gist.github.com/boegel/2f3e939f3b9521b91d2c5ebdacbff394 for a full test report.

…asyconfigs into cp2k_2025a

easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-14.2.0.eb

boegel · 2025-11-22T20:13:41Z

@boegelbot please test @ jsc-zen3
CORE_CNT=16

boegel · 2025-11-22T20:19:26Z

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (total: 0 secs) (1 easyconfigs in total)
node3591.doduo.os - Linux RHEL 9.6, x86_64, AMD EPYC 7552 48-Core Processor (zen2), Python 3.9.21
See https://gist.github.com/boegel/e58f80ea59081e92299338cc0f5b8e23 for a full test report.

boegelbot · 2025-11-22T20:20:10Z

@boegel: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=23593 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23593 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 8888

Test results coming soon (I hope)...

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boegelbot · 2025-11-22T21:21:39Z

Test report by @boegelbot
SUCCESS
Build succeeded for 3 out of 3 (total: 1 hour 1 min 3 secs) (3 easyconfigs in total)
jsczen3c2.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/bb4ccd894aff2f9becf0b6dd92c628c9 for a full test report.

boegel

lgtm

boegel · 2025-11-22T21:28:45Z

Going in, thanks @maxim-masterov!

Add CP2K and dependencies

1d3666d

maxim-masterov added the update label Aug 7, 2025

Thyre added the 2025a issues & PRs related to 2025a common toolchains label Aug 7, 2025

pavelToman mentioned this pull request Aug 13, 2025

CP2K vscentrum/vsc-software-stack#297

Open

8 tasks

pavelToman mentioned this pull request Aug 18, 2025

{lib}[foss/2025a] CP2K v2025.2, SIRIUS v7.7.0, ... #23696

Open

maxim-masterov changed the title ~~{chem}[GCC/14.2.0] CP2K v2025.2, Libint v2.11.1, libvori v220621, ... w/ lmax 6 cp2k~~ {chem}[GCC/14.2.0] Libint v2.11.1, libvori v220621, ... w/ lmax 6 cp2k Aug 18, 2025

Delete easybuild/easyconfigs/c/CP2K/CP2K-2025.2-foss-2025a.eb

eb5aeae

boegel added this to the next release (5.2.0?) milestone Nov 22, 2025

Merge branch 'develop' of https://github.com/easybuilders/easybuild-e…

dc91f87

…asyconfigs into cp2k_2025a

boegel requested changes Nov 22, 2025

View reviewed changes

easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-14.2.0.eb Show resolved Hide resolved

add sanity check command for libxsmm

005f93d

boegel approved these changes Nov 22, 2025

View reviewed changes

boegel merged commit c1acf29 into easybuilders:develop Nov 22, 2025
8 checks passed

boegel changed the title ~~{chem}[GCC/14.2.0] Libint v2.11.1, libvori v220621, ... w/ lmax 6 cp2k~~ {chem}[GCC/14.2.0] Libint v2.11.1 w/ lmax 6 cp2k, libvori v220621, libxsmm v1.17 Dec 23, 2025

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Updated software Libint-2.11.1-GCC-14.2.0-lmax-6-cp2k.eb

Updated software libvori-220621-GCCcore-14.2.0.eb

Updated software libxsmm-1.17-GCC-14.2.0.eb

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Updated software `Libint-2.11.1-GCC-14.2.0-lmax-6-cp2k.eb`

Updated software `libvori-220621-GCCcore-14.2.0.eb`

Updated software `libxsmm-1.17-GCC-14.2.0.eb`

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