{lib}[foss/2025a] CP2K v2025.2, SIRIUS v7.7.0, ... by pavelToman · Pull Request #23696 · easybuilders/easybuild-easyconfigs

pavelToman · 2025-08-18T10:02:06Z

(created using eb --new-pr)
resolves vscentrum/vsc-software-stack#297
requires:

dependencies from {chem}[GCC/14.2.0] Libint v2.11.1 w/ lmax 6 cp2k, libvori v220621, libxsmm v1.17 #23593
~~new easyblock: Update CP2K easyblock for v2024 and v2025 easybuild-easyblocks#3892~~
new easyblock: Update CP2K easyblock for CUDA version easybuild-easyblocks#3983

…a.eb, pugixml-1.15-GCCcore-14.2.0.eb, Umpire-2025.03.1-foss-2025a.eb, COSTA-2.2.4-foss-2025a.eb, spla-1.6.1-foss-2025a.eb, SpFFT-1.1.1-foss-2025a.eb, spglib-2.6.0-GCCcore-14.2.0.eb

github-actions · 2025-08-18T10:02:40Z

Updated software `COSTA-2.2.4-foss-2025a.eb`

Diff against COSTA-2.2.2-foss-2023a.eb

easybuild/easyconfigs/c/COSTA/COSTA-2.2.2-foss-2023a.eb

diff --git a/easybuild/easyconfigs/c/COSTA/COSTA-2.2.2-foss-2023a.eb b/easybuild/easyconfigs/c/COSTA/COSTA-2.2.4-foss-2025a.eb
index f287b61b8d..3796c3fa9b 100644
--- a/easybuild/easyconfigs/c/COSTA/COSTA-2.2.2-foss-2023a.eb
+++ b/easybuild/easyconfigs/c/COSTA/COSTA-2.2.4-foss-2025a.eb
@@ -1,22 +1,22 @@
 easyblock = 'CMakeMake'
 
 name = 'COSTA'
-version = '2.2.2'
+version = '2.2.4'
 
 homepage = 'https://github.com/eth-cscs/COSTA'
 description = """OSTA is a communication-optimal, highly-optimised algorithm for data redistribution
 accross multiple processors, using MPI and OpenMP and offering the possibility
 to transpose and scale some or all data."""
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2025a'}
 toolchainopts = {'openmp': True}
 
 source_urls = ['https://github.com/eth-cscs/COSTA/archive']
 sources = ['v%(version)s.tar.gz']
-checksums = ['e87bc37aad14ac0c5922237be5d5390145c9ac6aef0350ed17d86cb2d994e67c']
+checksums = ['2155af3696cd0db1d18f9da7325de6fbcd87833c5b9e62445229e17151f7fd0b']
 
 builddependencies = [
-    ('CMake', '3.26.3'),
+    ('CMake', '3.31.3'),
 ]
 
 sanity_check_paths = {

Updated software `CP2K-2025.2-foss-2025a.eb`

Diff against CP2K-2023.1-foss-2023b.eb

easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023b.eb

diff --git a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023b.eb b/easybuild/easyconfigs/c/CP2K/CP2K-2025.2-foss-2025a.eb
index 1d9c031b85..b97291a7b3 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023b.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2025.2-foss-2025a.eb
@@ -1,8 +1,5 @@
-##
-# Author:    Robert Mijakovic <robert.mijakovic@lxp.lu>
-##
 name = 'CP2K'
-version = '2023.1'
+version = '2025.2'
 
 homepage = 'https://www.cp2k.org/'
 description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
@@ -10,12 +7,12 @@ description = """CP2K is a freely available (GPL) program, written in Fortran 95
  methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
  classical pair and many-body potentials. """
 
-toolchain = {'name': 'foss', 'version': '2023b'}
+toolchain = {'name': 'foss', 'version': '2025a'}
 toolchainopts = {'pic': True, 'openmp': True}
 
-source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
+source_urls = ['https://github.com/%(namelower)s/%(namelower)s/releases/download/v%(version)s']
 sources = [SOURCELOWER_TAR_BZ2]
-checksums = ['dff343b4a80c3a79363b805429bdb3320d3e1db48e0ff7d20a3dfd1c946a51ce']
+checksums = ['c8392a4e123304644ec8d241443796277c6ed7ae977452317e779f3c387c2e19']
 
 builddependencies = [
     ('flex', '2.6.4'),
@@ -23,12 +20,15 @@ builddependencies = [
 ]
 
 dependencies = [
-    ('Libint', '2.7.2', '-lmax-6-cp2k'),
-    ('libxc', '6.2.2'),
+    ('Libint', '2.11.1', '-lmax-6-cp2k'),
+    ('libxc', '7.0.0'),
     ('libvori', '220621'),
     ('FFTW', '3.3.10'),
-    ('PLUMED', '2.9.2'),
+    ('HDF5', '1.14.6'),
+    ('PLUMED', '2.9.4'),
+    ('SIRIUS', '7.8.0'),
 ]
+
 if ARCH == 'x86_64':
     # LIBXSMM is not supported supported on ARM with GCC 12.2.0 and 12.3.0
     # see https://www.cp2k.org/dev:compiler_support
@@ -38,8 +38,11 @@ if ARCH == 'x86_64':
 
 type = 'psmp'
 
-# regression test reports handful of failures,
-# we're assuming those are OK to ignore...
-ignore_regtest_fails = True
+# ignore_regtest_fails = True
+
+sanity_check_paths = {
+    'files': ['bin/%(namelower)s.psmp'],
+    'dirs': ['data', 'tests'],
+}
 
 moduleclass = 'chem'

Diff against CP2K-2023.1-foss-2023a.eb

easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023a.eb

diff --git a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023a.eb b/easybuild/easyconfigs/c/CP2K/CP2K-2025.2-foss-2025a.eb
index d9ace4b896..b97291a7b3 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023a.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2025.2-foss-2025a.eb
@@ -1,8 +1,5 @@
-##
-# Author:    Robert Mijakovic <robert.mijakovic@lxp.lu>
-##
 name = 'CP2K'
-version = '2023.1'
+version = '2025.2'
 
 homepage = 'https://www.cp2k.org/'
 description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
@@ -10,12 +7,12 @@ description = """CP2K is a freely available (GPL) program, written in Fortran 95
  methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
  classical pair and many-body potentials. """
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2025a'}
 toolchainopts = {'pic': True, 'openmp': True}
 
-source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
+source_urls = ['https://github.com/%(namelower)s/%(namelower)s/releases/download/v%(version)s']
 sources = [SOURCELOWER_TAR_BZ2]
-checksums = ['dff343b4a80c3a79363b805429bdb3320d3e1db48e0ff7d20a3dfd1c946a51ce']
+checksums = ['c8392a4e123304644ec8d241443796277c6ed7ae977452317e779f3c387c2e19']
 
 builddependencies = [
     ('flex', '2.6.4'),
@@ -23,12 +20,15 @@ builddependencies = [
 ]
 
 dependencies = [
-    ('Libint', '2.7.2', '-lmax-6-cp2k'),
-    ('libxc', '6.2.2'),
+    ('Libint', '2.11.1', '-lmax-6-cp2k'),
+    ('libxc', '7.0.0'),
     ('libvori', '220621'),
     ('FFTW', '3.3.10'),
-    ('PLUMED', '2.9.0'),
+    ('HDF5', '1.14.6'),
+    ('PLUMED', '2.9.4'),
+    ('SIRIUS', '7.8.0'),
 ]
+
 if ARCH == 'x86_64':
     # LIBXSMM is not supported supported on ARM with GCC 12.2.0 and 12.3.0
     # see https://www.cp2k.org/dev:compiler_support
@@ -38,8 +38,11 @@ if ARCH == 'x86_64':
 
 type = 'psmp'
 
-# regression test reports handful of failures,
-# we're assuming those are OK to ignore...
-ignore_regtest_fails = True
+# ignore_regtest_fails = True
+
+sanity_check_paths = {
+    'files': ['bin/%(namelower)s.psmp'],
+    'dirs': ['data', 'tests'],
+}
 
 moduleclass = 'chem'

Updated software `SIRIUS-7.8.0-foss-2025a.eb`

Diff against SIRIUS-7.5.2-foss-2023a.eb

easybuild/easyconfigs/s/SIRIUS/SIRIUS-7.5.2-foss-2023a.eb

diff --git a/easybuild/easyconfigs/s/SIRIUS/SIRIUS-7.5.2-foss-2023a.eb b/easybuild/easyconfigs/s/SIRIUS/SIRIUS-7.8.0-foss-2025a.eb
index 631a17c5a9..f5dd3fced9 100644
--- a/easybuild/easyconfigs/s/SIRIUS/SIRIUS-7.5.2-foss-2023a.eb
+++ b/easybuild/easyconfigs/s/SIRIUS/SIRIUS-7.8.0-foss-2025a.eb
@@ -1,34 +1,39 @@
 easyblock = 'CMakeMake'
 
 name = 'SIRIUS'
-version = '7.5.2'
+version = '7.8.0'
 
 homepage = 'https://github.com/electronic-structure/SIRIUS'
 description = """SIRIUS is a domain specific library for electronic structure calculations.
 It implements pseudopotential plane wave (PP-PW) and
 full potential linearized augmented plane wave (FP-LAPW) methods."""
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2025a'}
 
 source_urls = ['https://github.com/electronic-structure/SIRIUS/archive/']
 sources = ['v%(version)s.tar.gz']
-checksums = ['9ae01935578532c84f1d0d673dbbcdd490e26be22efa6c4acf7129f9dc1a0c60']
+checksums = ['2cd2f98d35fb9e0a8f6d68714c6f8d682895781d564e91ef6685d92569ffd413']
 
 builddependencies = [
-    ('CMake', '3.26.3'),
-    ('pkgconf', '1.9.5'),
+    ('CMake', '3.31.3'),
+    ('pkgconf', '2.3.0'),
 ]
 dependencies = [
-    ('GSL', '2.7'),
-    ('libxc', '6.2.2'),
-    ('HDF5', '1.14.0'),
-    ('spglib', '2.5.0'),
-    ('SpFFT', '1.1.0'),
+    ('GSL', '2.8'),
+    ('libxc', '7.0.0'),
+    ('HDF5', '1.14.6'),
+    ('spglib', '2.6.0'),
+    ('SpFFT', '1.1.1'),
     ('spla', '1.6.1'),
-    ('COSTA', '2.2.2'),
-    ('Umpire', '2024.02.1'),
+    ('COSTA', '2.2.4'),
+    ('Umpire', '2025.03.1'),
+    ('pugixml', '1.15'),
+    ('fmt', '11.2.0'),
 ]
 
+# CP2K need SIRIUS with pugixml
+configopts = '-DSIRIUS_USE_PUGIXML=ON -DSIRIUS_USE_SCALAPACK=ON'
+
 sanity_check_paths = {
     'files': [
         'bin/sirius.scf',

Updated software `SpFFT-1.1.1-foss-2025a.eb`

Diff against SpFFT-1.1.0-foss-2023a.eb

easybuild/easyconfigs/s/SpFFT/SpFFT-1.1.0-foss-2023a.eb

diff --git a/easybuild/easyconfigs/s/SpFFT/SpFFT-1.1.0-foss-2023a.eb b/easybuild/easyconfigs/s/SpFFT/SpFFT-1.1.1-foss-2025a.eb
index 608918e373..11eb5fbcc8 100644
--- a/easybuild/easyconfigs/s/SpFFT/SpFFT-1.1.0-foss-2023a.eb
+++ b/easybuild/easyconfigs/s/SpFFT/SpFFT-1.1.1-foss-2025a.eb
@@ -1,20 +1,20 @@
 easyblock = 'CMakeMake'
 
 name = 'SpFFT'
-version = '1.1.0'
+version = '1.1.1'
 
 homepage = 'https://github.com/eth-cscs/SpFFT/'
 description = """Sparse 3D FFT library with MPI, OpenMP, CUDA and ROCm support."""
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2025a'}
 toolchainopts = {'openmp': True}
 
 source_urls = ['https://github.com/eth-cscs/SpFFT/archive']
 sources = ['v%(version)s.tar.gz']
-checksums = ['d4673b3135aebfa1c440723226fe976d518ff881285b3d4787f1aa8210eac81e']
+checksums = ['675a048124a96b8c7f89d59d3ac0355833e28b38622e76c4d478ee91b25d766c']
 
 builddependencies = [
-    ('CMake', '3.26.3'),
+    ('CMake', '3.31.3'),
 ]
 
 configopts = "-DSPFFT_OMP=ON -DSPFFT_MPI=ON "

Updated software `spglib-2.6.0-GCCcore-14.2.0.eb`

Diff against spglib-2.5.0-GCCcore-12.3.0.eb

easybuild/easyconfigs/s/spglib/spglib-2.5.0-GCCcore-12.3.0.eb

diff --git a/easybuild/easyconfigs/s/spglib/spglib-2.5.0-GCCcore-12.3.0.eb b/easybuild/easyconfigs/s/spglib/spglib-2.6.0-GCCcore-14.2.0.eb
index a7e62a33f2..0fbc7cdf28 100644
--- a/easybuild/easyconfigs/s/spglib/spglib-2.5.0-GCCcore-12.3.0.eb
+++ b/easybuild/easyconfigs/s/spglib/spglib-2.6.0-GCCcore-14.2.0.eb
@@ -1,24 +1,24 @@
 # with thanks to akesandgren for the easyconfig for 2022a
 # updated for 2022b by BEAR Software team at University of Birmingham
-# update to v2.5.0 for GCC/12.3.0 by Pavel Tománek (Inuits)
+# updated by Pavel Tománek (Inuits)
 
 easyblock = 'CMakeMake'
 
 name = 'spglib'
-version = '2.5.0'
+version = '2.6.0'
 
 homepage = 'https://spglib.github.io/spglib/'
 description = """Spglib is a C library for finding and handling crystal symmetries."""
 
-toolchain = {'name': 'GCCcore', 'version': '12.3.0'}
+toolchain = {'name': 'GCCcore', 'version': '14.2.0'}
 
 source_urls = ['https://github.com/spglib/spglib/archive']
 sources = ['v%(version)s.tar.gz']
-checksums = ['b6026f5e85106c0c9ee57e54b9399890d0f29982e20e96ede0428b3efbe6b914']
+checksums = ['c65af71136c915352eb82444b165ec83289877eb8e46593033f199801b43dbf7']
 
 builddependencies = [
-    ('binutils', '2.40'),
-    ('CMake', '3.26.3'),
+    ('binutils', '2.42'),
+    ('CMake', '3.31.3'),
 ]
 
 postinstallcmds = ["cd %(installdir)s/include && mkdir spglib && ln -s ../spglib.h spglib/"]

Diff against spglib-2.0.2-GCCcore-12.2.0.eb

easybuild/easyconfigs/s/spglib/spglib-2.0.2-GCCcore-12.2.0.eb

diff --git a/easybuild/easyconfigs/s/spglib/spglib-2.0.2-GCCcore-12.2.0.eb b/easybuild/easyconfigs/s/spglib/spglib-2.6.0-GCCcore-14.2.0.eb
index e7a343abb3..0fbc7cdf28 100644
--- a/easybuild/easyconfigs/s/spglib/spglib-2.0.2-GCCcore-12.2.0.eb
+++ b/easybuild/easyconfigs/s/spglib/spglib-2.6.0-GCCcore-14.2.0.eb
@@ -1,23 +1,24 @@
 # with thanks to akesandgren for the easyconfig for 2022a
 # updated for 2022b by BEAR Software team at University of Birmingham
+# updated by Pavel Tománek (Inuits)
 
 easyblock = 'CMakeMake'
 
 name = 'spglib'
-version = '2.0.2'
+version = '2.6.0'
 
 homepage = 'https://spglib.github.io/spglib/'
 description = """Spglib is a C library for finding and handling crystal symmetries."""
 
-toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+toolchain = {'name': 'GCCcore', 'version': '14.2.0'}
 
 source_urls = ['https://github.com/spglib/spglib/archive']
 sources = ['v%(version)s.tar.gz']
-checksums = ['10e44a35099a0a5d0fc6ee0cdb39d472c23cb98b1f5167c0e2b08f6069f3db1e']
+checksums = ['c65af71136c915352eb82444b165ec83289877eb8e46593033f199801b43dbf7']
 
 builddependencies = [
-    ('binutils', '2.39'),
-    ('CMake', '3.24.3'),
+    ('binutils', '2.42'),
+    ('CMake', '3.31.3'),
 ]
 
 postinstallcmds = ["cd %(installdir)s/include && mkdir spglib && ln -s ../spglib.h spglib/"]
@@ -25,7 +26,6 @@ postinstallcmds = ["cd %(installdir)s/include && mkdir spglib && ln -s ../spglib
 sanity_check_paths = {
     'files': [
         'include/spglib.h',
-        'lib/libsymspg.a',
         'lib/libsymspg.%s' % SHLIB_EXT
     ],
     'dirs': [],

Updated software `spla-1.6.1-foss-2025a.eb`

Diff against spla-1.6.1-foss-2023a.eb

easybuild/easyconfigs/s/spla/spla-1.6.1-foss-2023a.eb

diff --git a/easybuild/easyconfigs/s/spla/spla-1.6.1-foss-2023a.eb b/easybuild/easyconfigs/s/spla/spla-1.6.1-foss-2025a.eb
index da7722305a..7854ac904b 100644
--- a/easybuild/easyconfigs/s/spla/spla-1.6.1-foss-2023a.eb
+++ b/easybuild/easyconfigs/s/spla/spla-1.6.1-foss-2025a.eb
@@ -7,7 +7,7 @@ homepage = 'https://github.com/eth-cscs/spla/'
 description = """SPLA provides specialized functions for linear algebra computations with a C++ and C interface,
 which are inspired by requirements in computational material science codes."""
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2025a'}
 toolchainopts = {'openmp': True}
 
 source_urls = ['https://github.com/eth-cscs/spla/archive']
@@ -15,7 +15,7 @@ sources = ['v%(version)s.tar.gz']
 checksums = ['62b51e6ce05c41cfc1c6f6600410f9549a209c50f0331e1db41047f94493e02f']
 
 builddependencies = [
-    ('CMake', '3.26.3'),
+    ('CMake', '3.31.3'),
 ]
 
 configopts = '-DBLA_VENDOR=FlexiBLAS'

Updated software `Umpire-2025.03.1-foss-2025a.eb`

Diff against Umpire-2024.02.1-foss-2023a.eb

easybuild/easyconfigs/u/Umpire/Umpire-2024.02.1-foss-2023a.eb

diff --git a/easybuild/easyconfigs/u/Umpire/Umpire-2024.02.1-foss-2023a.eb b/easybuild/easyconfigs/u/Umpire/Umpire-2025.03.1-foss-2025a.eb
index f3d544f0a1..22c5b141ec 100644
--- a/easybuild/easyconfigs/u/Umpire/Umpire-2024.02.1-foss-2023a.eb
+++ b/easybuild/easyconfigs/u/Umpire/Umpire-2025.03.1-foss-2025a.eb
@@ -1,28 +1,27 @@
 easyblock = 'CMakeMake'
 
 name = 'Umpire'
-version = '2024.02.1'
+version = '2025.03.1'
 
 homepage = 'https://github.com/LLNL/Umpire'
 description = """Umpire is a resource management library that allows the discovery, provision,
 and management of memory on machines with multiple memory devices like NUMA and GPUs."""
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2025a'}
 
 sources = [{
-    'filename': 'v%(version)s.tar.gz',
+    'filename': '%(name)s-%(version)s.tar.xz',
     'git_config': {
         'url': 'https://github.com/LLNL',
         'repo_name': 'Umpire',
         'tag': 'v%(version)s',
         'recursive': True,
-        'keep_git_dir': True,
     }
 }]
-checksums = [None]
+checksums = ['edaad45e18e4cbb452f64cc195bf79d5d60abc0f9d409c73b75395160adf9d3a']
 
 builddependencies = [
-    ('CMake', '3.26.3'),
+    ('CMake', '3.31.3'),
 ]
 
 sanity_check_paths = {

pavelToman · 2025-08-18T10:10:15Z

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

boegelbot · 2025-08-18T10:20:12Z

@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=23696 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_23696 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7628

Test results coming soon (I hope)...

Details

- notification for comment with ID 3196034020 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).

boegelbot · 2025-08-18T10:26:17Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3888
FAILED
Build succeeded for 5 out of 8 (8 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/c5d56cce15320848363d9bdcb387e9b3 for a full test report.

pavelToman · 2025-08-18T10:29:48Z

Test report by @boegelbot Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3888 FAILED Build succeeded for 5 out of 8 (8 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/c5d56cce15320848363d9bdcb387e9b3 for a full test report.

-> Problem with checksum of Umpire.
Fixed in 10af848

pavelToman · 2025-08-18T11:06:25Z

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

boegelbot · 2025-08-18T11:10:13Z

@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=23696 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_23696 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7635

Test results coming soon (I hope)...

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boegelbot · 2025-08-18T11:15:38Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3888
FAILED
Build succeeded for 5 out of 8 (8 easyconfigs in total)
jsczen3c3.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/d03d59db75568ef5005f90472f23f1fd for a full test report.

pavelToman · 2025-08-18T11:18:22Z

Test report by @boegelbot Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3888 FAILED Build succeeded for 5 out of 8 (8 easyconfigs in total) jsczen3c3.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/d03d59db75568ef5005f90472f23f1fd for a full test report.

-> still failing on checksum of Umpire. I will run it again with --force-download to fetch sources again

pavelToman · 2025-08-18T11:21:36Z

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

boegelbot · 2025-08-18T11:30:11Z

@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=23696 EB_ARGS="--include-easyblocks-from-pr 3888 --force-download" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23696 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7637

Test results coming soon (I hope)...

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boegelbot · 2025-08-18T12:05:32Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3888
FAILED
Build succeeded for 5 out of 8 (8 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/5a24127559f0eb32354d8109744d2128 for a full test report.

pavelToman · 2025-08-18T14:20:46Z

Test report by @pavelToman
FAILED
Build succeeded for 7 out of 8 (8 easyconfigs in total)
node4008.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/fa31d2928bbfbc62f26f7f49cdae7bc6 for a full test report.

Failed on Umpire checksum, but CP2K is OK

pavelToman · 2025-08-18T14:57:38Z

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

-> no results

boegelbot · 2025-08-18T15:00:15Z

@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=23696 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_23696 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7657

Test results coming soon (I hope)...

Details

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pavelToman · 2025-08-18T18:23:55Z

Test report by @pavelToman
SUCCESS
Build succeeded for 8 out of 8 (8 easyconfigs in total)
node4008.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/8f607fd33725dae3c2db879f3052f978 for a full test report.

pavelToman · 2025-08-19T08:23:20Z

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

boegelbot · 2025-08-19T08:30:19Z

@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=23696 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_23696 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7708

Test results coming soon (I hope)...

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boegelbot · 2025-08-19T09:55:21Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3888
SUCCESS
Build succeeded for 8 out of 8 (8 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/821c3226997be843878a8a09b6b11126 for a full test report.

boegel · 2025-08-19T10:00:21Z

@pavelToman Checksum for Umpire-2025.03.1-foss-2025a.eb should be correct, I get the exact same SHA256 checksum for Umpire-2025.03.1.tar.xz when downloading the sources on macOS using eb --from-pr 23696 --fetch...

pavelToman · 2025-08-19T14:02:48Z

@boegelbot please test @ jsc-zen3
CORE_CNT=16
EB_ARGS="--include-easyblocks-from-pr=3892"

Test with easyblock#2 -> OK

boegelbot · 2025-08-19T14:10:10Z

@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=23696 EB_ARGS="--include-easyblocks-from-pr=3892" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23696 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7717

Test results coming soon (I hope)...

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boegelbot · 2025-08-19T18:22:28Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3892
SUCCESS
Build succeeded for 8 out of 8 (8 easyconfigs in total)
jsczen3c3.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/7973192155d530e3066fa4c48e28b0f4 for a full test report.

pavelToman · 2025-08-20T07:35:05Z

@boegelbot please test @ jsc-zen3
CORE_CNT=16
EB_ARGS="--include-easyblocks-from-pr=3892"

OK

boegelbot · 2025-09-02T08:50:09Z

@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=23696 EB_ARGS="--include-easyblocks-from-pr=3892" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23696 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7814

Test results coming soon (I hope)...

Details

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boegelbot · 2025-09-02T10:11:25Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3892
SUCCESS
Build succeeded for 8 out of 8 (8 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/93b483068b5a784456388e89d46e3802 for a full test report.

pavelToman · 2025-09-02T10:49:29Z

@boegelbot please test @ jsc-zen3
CORE_CNT=16
EB_ARGS="--include-easyblocks-from-pr=3892 --try-amend='ignore_regtest_fails = False'"

boegelbot · 2025-09-02T10:50:10Z

@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=23696 EB_ARGS="--include-easyblocks-from-pr=3892 --try-amend='ignore_regtest_fails = False'" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23696 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7820

Test results coming soon (I hope)...

Details

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boegel · 2025-09-02T13:52:10Z

Test result from jsc-zen3 (job 7814):

------------------------------- Summary --------------------------------
Number of FAILED  tests 0
Number of WRONG   tests 0
Number of CORRECT tests 4132
Total number of   tests 4132

Summary: correct: 4132 / 4132; 58min
Status: OK

pavelToman · 2025-09-04T07:56:31Z

CP2K/2025.2-foss-2025a is OK on Donphan, passed all tests: Summary: correct: 4132 / 4132; 70min.
Everything looks good either on Shinx: Summary: correct: 4132 / 4132; 60min

pavelToman · 2025-09-09T08:12:09Z

@boegelbot please test @ jsc-zen3
CORE_CNT=16
EB_ARGS="--include-easyblocks-from-pr=3892"

boegelbot · 2025-09-09T08:20:09Z

@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=23696 EB_ARGS="--include-easyblocks-from-pr=3892" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23696 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7889

Test results coming soon (I hope)...

Details

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boegelbot · 2025-09-09T09:40:51Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3892
SUCCESS
Build succeeded for 8 out of 8 (8 easyconfigs in total)
jsczen3c3.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/6010726d3b24a0e3f08e75dda2daba51 for a full test report.

boegel · 2025-10-20T08:44:41Z

Test report by @boegel
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3892
SUCCESS
Build succeeded for 8 out of 8 (8 easyconfigs in total)
node3541.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/e8f103e6e693eaf452331e137aea2309 for a full test report.

boegel · 2025-10-20T10:56:11Z

Test report by @boegel
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3892
SUCCESS
Build succeeded for 8 out of 8 (8 easyconfigs in total)
node4202.shinx.os - Linux RHEL 9.6, x86_64, AMD EPYC 9654 96-Core Processor (zen4), Python 3.9.21
See https://gist.github.com/boegel/078a13e8d92117147ace9b2dd17e954c for a full test report.

boegel · 2025-10-21T11:38:11Z

@pavelToman Can you look into fixing the merge conflict?

Thyre · 2025-12-15T08:42:51Z

@pavelToman, can you sync the PR with develop? This should hopefully be sufficient for the CI to pass

Thyre · 2025-12-15T09:45:34Z

@boegelbot please test @ jsc-zen3
CORE_CNT=16
EB_ARGS="--include-easyblocks-from-pr=3892"

boegelbot · 2025-12-15T09:50:15Z

@Thyre: 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=23696 EB_ARGS="--include-easyblocks-from-pr=3892" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23696 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9156

Test results coming soon (I hope)...

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boegelbot · 2025-12-15T11:01:32Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3892
SUCCESS
Build succeeded for 7 out of 7 (total: 1 hour 10 mins 17 secs) (7 easyconfigs in total)
jsczen3c4.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/1d998d7f5dfbdcef65cadabb0e954f4a for a full test report.

Thyre · 2025-12-15T11:15:02Z

Test report by @Thyre
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3892
SUCCESS
Build succeeded for 10 out of 10 (total: 1 hour 29 mins 20 secs) (7 easyconfigs in total)
jrc0901.jureca - Linux Rocky Linux 9.6, AArch64, ARM UNKNOWN (neoverse_v2), 1 x NVIDIA NVIDIA GH200 480GB, 580.95.05, Python 3.9.21
See https://gist.github.com/Thyre/38d8779e985be3af232ad25121278283 for a full test report.

boegel · 2026-02-25T11:17:39Z

Test report by @boegel
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3892
SUCCESS
Build succeeded for 7 out of 7 (total: 33 mins 49 secs) (7 easyconfigs in total)
node4412.skiddo.os - Linux RHEL 9.6, x86_64, AMD EPYC 9755 128-Core Processor (zen5), Python 3.9.21
See https://gist.github.com/boegel/ac248bdc904806060e80853ee00f7e60 for a full test report.

adding easyconfigs: CP2K-2025.2-foss-2025a.eb, SIRIUS-7.7.0-foss-2025…

a741ff4

…a.eb, pugixml-1.15-GCCcore-14.2.0.eb, Umpire-2025.03.1-foss-2025a.eb, COSTA-2.2.4-foss-2025a.eb, spla-1.6.1-foss-2025a.eb, SpFFT-1.1.1-foss-2025a.eb, spglib-2.6.0-GCCcore-14.2.0.eb

pavelToman added the update label Aug 18, 2025

Thyre added the 2025a issues & PRs related to 2025a common toolchains label Aug 18, 2025

pavelToman mentioned this pull request Aug 18, 2025

{chem}[GCC/14.2.0] Libint v2.11.1 w/ lmax 6 cp2k, libvori v220621, libxsmm v1.17 #23593

Merged

Update Umpire-2025.03.1-foss-2025a.eb - checksum + delete keep_git_dir

10af848

Update Umpire-2025.03.1-foss-2025a.eb - update checksum

c36f9bf

Update CP2K-2025.2-foss-2025a.eb

a4d9833

boegel requested review from boegel and removed request for boegel October 13, 2025 08:14

boegel self-assigned this Oct 13, 2025

pavelToman added 2 commits October 21, 2025 13:54

Delete easybuild/easyconfigs/p/pugixml/pugixml-1.15-GCCcore-14.2.0.eb

8f3280e

Merge branch 'easybuilders:develop' into 20250818120203_new_pr_CP2K20252

02d08d3

pavelToman changed the title ~~{lib}[foss/2025a] CP2K v2025.2, SIRIUS v7.7.0, pugixml v1.15, ...~~ {lib}[foss/2025a] CP2K v2025.2, SIRIUS v7.7.0, ... Oct 23, 2025

pavelToman mentioned this pull request Nov 4, 2025

{chem}[foss/2025a] CP2K v2025.2 w/ CUDA 12.8.0 #24454

Open

Merge branch 'easybuilders:develop' into 20250818120203_new_pr_CP2K20252

3026dd1

boegel added this to the next release (5.2.2?) milestone Feb 25, 2026

boegel modified the milestones: next release (5.3.0), release after 5.3.0 Apr 8, 2026

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Updated software COSTA-2.2.4-foss-2025a.eb

Updated software CP2K-2025.2-foss-2025a.eb

Updated software SIRIUS-7.8.0-foss-2025a.eb

Updated software SpFFT-1.1.1-foss-2025a.eb

Updated software spglib-2.6.0-GCCcore-14.2.0.eb

Updated software spla-1.6.1-foss-2025a.eb

Updated software Umpire-2025.03.1-foss-2025a.eb

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Updated software `COSTA-2.2.4-foss-2025a.eb`

Updated software `CP2K-2025.2-foss-2025a.eb`

Updated software `SIRIUS-7.8.0-foss-2025a.eb`

Updated software `SpFFT-1.1.1-foss-2025a.eb`

Updated software `spglib-2.6.0-GCCcore-14.2.0.eb`

Updated software `spla-1.6.1-foss-2025a.eb`

Updated software `Umpire-2025.03.1-foss-2025a.eb`

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