{chem}[foss/2023a] CP2K v2024.3 #23824

pavelToman · 2025-09-09T08:05:13Z

(created using eb --new-pr)
requires:

new easyblock: Update CP2K easyblock for v2024 and v2025 easybuild-easyblocks#3892

github-actions · 2025-09-09T08:05:42Z

Updated software `CP2K-2024.3-foss-2023a.eb`

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-2024.3-foss-2023a.eb
index d9ace4b896..64d09b3470 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023a.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2024.3-foss-2023a.eb
@@ -1,8 +1,5 @@
-##
-# Author:    Robert Mijakovic <[email protected]>
-##
 name = 'CP2K'
-version = '2023.1'
+version = '2024.3'
 
 homepage = 'https://www.cp2k.org/'
 description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
@@ -15,7 +12,7 @@ toolchainopts = {'pic': True, 'openmp': True}
 
 source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
 sources = [SOURCELOWER_TAR_BZ2]
-checksums = ['dff343b4a80c3a79363b805429bdb3320d3e1db48e0ff7d20a3dfd1c946a51ce']
+checksums = ['a6eeee773b6b1fb417def576e4049a89a08a0ed5feffcd7f0b33c7d7b48f19ba']
 
 builddependencies = [
     ('flex', '2.6.4'),
@@ -38,8 +35,4 @@ if ARCH == 'x86_64':
 
 type = 'psmp'
 
-# regression test reports handful of failures,
-# we're assuming those are OK to ignore...
-ignore_regtest_fails = True
-
 moduleclass = 'chem'

Diff against CP2K-2023.1-foss-2022b.eb

easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2022b.eb

diff --git a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2022b.eb b/easybuild/easyconfigs/c/CP2K/CP2K-2024.3-foss-2023a.eb
index 267e5d1b63..64d09b3470 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2022b.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2024.3-foss-2023a.eb
@@ -1,8 +1,5 @@
-##
-# Author:    Robert Mijakovic <[email protected]>
-##
 name = 'CP2K'
-version = '2023.1'
+version = '2024.3'
 
 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': '2022b'}
+toolchain = {'name': 'foss', 'version': '2023a'}
 toolchainopts = {'pic': True, 'openmp': True}
 
 source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
 sources = [SOURCELOWER_TAR_BZ2]
-checksums = ['dff343b4a80c3a79363b805429bdb3320d3e1db48e0ff7d20a3dfd1c946a51ce']
+checksums = ['a6eeee773b6b1fb417def576e4049a89a08a0ed5feffcd7f0b33c7d7b48f19ba']
 
 builddependencies = [
     ('flex', '2.6.4'),
@@ -24,17 +21,18 @@ builddependencies = [
 
 dependencies = [
     ('Libint', '2.7.2', '-lmax-6-cp2k'),
-    ('libxc', '6.1.0'),
-    ('libxsmm', '1.17'),
+    ('libxc', '6.2.2'),
     ('libvori', '220621'),
     ('FFTW', '3.3.10'),
     ('PLUMED', '2.9.0'),
 ]
+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
+    dependencies += [
+        ('libxsmm', '1.17'),
+    ]
 
 type = 'psmp'
 
-# regression test reports handful of failures,
-# we're assuming those are OK to ignore...
-ignore_regtest_fails = True
-
 moduleclass = 'chem'

Diff against CP2K-9.1-foss-2022a.eb

easybuild/easyconfigs/c/CP2K/CP2K-9.1-foss-2022a.eb

diff --git a/easybuild/easyconfigs/c/CP2K/CP2K-9.1-foss-2022a.eb b/easybuild/easyconfigs/c/CP2K/CP2K-2024.3-foss-2023a.eb
index 3b1db6bf10..64d09b3470 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-9.1-foss-2022a.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2024.3-foss-2023a.eb
@@ -1,8 +1,5 @@
-##
-# Author:    Robert Mijakovic <[email protected]>
-##
 name = 'CP2K'
-version = '9.1'
+version = '2024.3'
 
 homepage = 'https://www.cp2k.org/'
 description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
@@ -10,31 +7,32 @@ 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': '2022a'}
+toolchain = {'name': 'foss', 'version': '2023a'}
 toolchainopts = {'pic': True, 'openmp': True}
 
-source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s.0/']
+source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
 sources = [SOURCELOWER_TAR_BZ2]
-checksums = ['fedb4c684a98ad857cd49b69a3ae51a73f85a9c36e9cb63e3b02320c74454ce6']
+checksums = ['a6eeee773b6b1fb417def576e4049a89a08a0ed5feffcd7f0b33c7d7b48f19ba']
+
+builddependencies = [
+    ('flex', '2.6.4'),
+    ('Bison', '3.8.2'),
+]
 
 dependencies = [
     ('Libint', '2.7.2', '-lmax-6-cp2k'),
-    ('libxc', '5.2.3'),
-    ('libxsmm', '1.17'),
+    ('libxc', '6.2.2'),
     ('libvori', '220621'),
     ('FFTW', '3.3.10'),
-    ('PLUMED', '2.8.1'),
-]
-
-builddependencies = [
-    ('flex', '2.6.4'),
-    ('Bison', '3.8.2'),
+    ('PLUMED', '2.9.0'),
 ]
+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
+    dependencies += [
+        ('libxsmm', '1.17'),
+    ]
 
 type = 'psmp'
 
-# regression test reports handful of failures,
-# we're assuming those are OK to ignore...
-ignore_regtest_fails = True
-
 moduleclass = 'chem'

pavelToman · 2025-09-09T08:08:26Z

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

boegelbot · 2025-09-09T08:10:10Z

@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=23824 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_23824 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7887

Test results coming soon (I hope)...

- notification for comment with ID 3269436885 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 · 2025-09-09T09:17:18Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3892
SUCCESS
Build succeeded for 1 out of 1 (1 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/fa8308bffa02b547e32b0f8f8a5d656a for a full test report.

pavelToman · 2025-10-13T19:15:26Z

Test report by @pavelToman
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3892
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node4203.shinx.os - Linux RHEL 9.6, x86_64, AMD EPYC 9654 96-Core Processor, Python 3.9.21
See https://gist.github.com/pavelToman/8127da4eb30298425b7e1563dacc35b7 for a full test report.

boegel · 2025-10-21T09:25:46Z

Test report by @boegel
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3892
SUCCESS
Build succeeded for 1 out of 1 (1 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/38f2edc5acd44c755de9dd544c70018c for a full test report.

adding easyconfigs: CP2K-2024.3-foss-2023a.eb

f388696

pavelToman added the update label Sep 9, 2025

Update CP2K-2024.3-foss-2023a.eb

fa7a53d

pavelToman mentioned this pull request Sep 9, 2025

CP2K vscentrum/vsc-software-stack#297

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8 tasks

Thyre added the 2023a label Sep 9, 2025

boegel self-assigned this Oct 13, 2025

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{chem}[foss/2023a] CP2K v2024.3 #23824

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Updated software CP2K-2024.3-foss-2023a.eb

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Updated software `CP2K-2024.3-foss-2023a.eb`