{chem}[foss/2023a] CP2K v2024.2, PLUMED v2.9.3 by pavelToman · Pull Request #23550 · easybuilders/easybuild-easyconfigs

pavelToman · 2025-07-31T14:21:37Z

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

…a.eb

github-actions · 2025-07-31T14:22:06Z

Updated software `CP2K-2024.2-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-2024.2-foss-2023a.eb
index d9ace4b896..fc5ac1d953 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023a.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2024.2-foss-2023a.eb
@@ -1,8 +1,5 @@
-##
-# Author:    Robert Mijakovic <robert.mijakovic@lxp.lu>
-##
 name = 'CP2K'
-version = '2023.1'
+version = '2024.2'
 
 homepage = 'https://www.cp2k.org/'
 description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
@@ -13,9 +10,9 @@ description = """CP2K is a freely available (GPL) program, written in Fortran 95
 toolchain = {'name': 'foss', 'version': '2023a'}
 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 = ['cc3e56c971dee9e89b705a1103765aba57bf41ad39a11c89d3de04c8b8cdf473']
 
 builddependencies = [
     ('flex', '2.6.4'),
@@ -27,8 +24,14 @@ dependencies = [
     ('libxc', '6.2.2'),
     ('libvori', '220621'),
     ('FFTW', '3.3.10'),
-    ('PLUMED', '2.9.0'),
+    ('HDF5', '1.14.0'),
+    ('PLUMED', '2.9.3'),
+    ('SIRIUS', '7.5.2'),
+    ('spglib', '2.5.0'),
+    ('GSL', '2.7'),
+    ('ELPA', '2023.05.001'),
 ]
+
 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
@@ -36,10 +39,15 @@ if ARCH == 'x86_64':
         ('libxsmm', '1.17'),
     ]
 
+configopts = '-D__SIRIUS '
+
 type = 'psmp'
 
-# regression test reports handful of failures,
-# we're assuming those are OK to ignore...
 ignore_regtest_fails = True
 
+sanity_check_paths = {
+    'files': ['bin/%(namelower)s.psmp'],
+    'dirs': ['data', 'tests'],
+}
+
 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-2024.2-foss-2023a.eb
index 267e5d1b63..fc5ac1d953 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2022b.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2024.2-foss-2023a.eb
@@ -1,8 +1,5 @@
-##
-# Author:    Robert Mijakovic <robert.mijakovic@lxp.lu>
-##
 name = 'CP2K'
-version = '2023.1'
+version = '2024.2'
 
 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': '2022b'}
+toolchain = {'name': 'foss', 'version': '2023a'}
 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 = ['cc3e56c971dee9e89b705a1103765aba57bf41ad39a11c89d3de04c8b8cdf473']
 
 builddependencies = [
     ('flex', '2.6.4'),
@@ -24,17 +21,33 @@ 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'),
+    ('HDF5', '1.14.0'),
+    ('PLUMED', '2.9.3'),
+    ('SIRIUS', '7.5.2'),
+    ('spglib', '2.5.0'),
+    ('GSL', '2.7'),
+    ('ELPA', '2023.05.001'),
 ]
 
+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'),
+    ]
+
+configopts = '-D__SIRIUS '
+
 type = 'psmp'
 
-# regression test reports handful of failures,
-# we're assuming those are OK to ignore...
 ignore_regtest_fails = True
 
+sanity_check_paths = {
+    'files': ['bin/%(namelower)s.psmp'],
+    'dirs': ['data', 'tests'],
+}
+
 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-2024.2-foss-2023a.eb
index 3b1db6bf10..fc5ac1d953 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-9.1-foss-2022a.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2024.2-foss-2023a.eb
@@ -1,8 +1,5 @@
-##
-# Author:    Robert Mijakovic <robert.mijakovic@lxp.lu>
-##
 name = 'CP2K'
-version = '9.1'
+version = '2024.2'
 
 homepage = 'https://www.cp2k.org/'
 description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
@@ -10,31 +7,47 @@ 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/%(namelower)s/%(namelower)s/releases/download/v%(version)s']
 sources = [SOURCELOWER_TAR_BZ2]
-checksums = ['fedb4c684a98ad857cd49b69a3ae51a73f85a9c36e9cb63e3b02320c74454ce6']
+checksums = ['cc3e56c971dee9e89b705a1103765aba57bf41ad39a11c89d3de04c8b8cdf473']
+
+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'),
+    ('HDF5', '1.14.0'),
+    ('PLUMED', '2.9.3'),
+    ('SIRIUS', '7.5.2'),
+    ('spglib', '2.5.0'),
+    ('GSL', '2.7'),
+    ('ELPA', '2023.05.001'),
 ]
 
-builddependencies = [
-    ('flex', '2.6.4'),
-    ('Bison', '3.8.2'),
-]
+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'),
+    ]
+
+configopts = '-D__SIRIUS '
 
 type = 'psmp'
 
-# regression test reports handful of failures,
-# we're assuming those are OK to ignore...
 ignore_regtest_fails = True
 
+sanity_check_paths = {
+    'files': ['bin/%(namelower)s.psmp'],
+    'dirs': ['data', 'tests'],
+}
+
 moduleclass = 'chem'

Updated software `PLUMED-2.9.3-foss-2023a.eb`

Diff against PLUMED-2.9.3-foss-2024a.eb

easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.3-foss-2024a.eb

diff --git a/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.3-foss-2024a.eb b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.3-foss-2023a.eb
index 0e44fc2634..25d44cc1c7 100644
--- a/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.3-foss-2024a.eb
+++ b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.3-foss-2023a.eb
@@ -11,7 +11,7 @@ description = """PLUMED is an open source library for free energy calculations i
  The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
 """
 
-toolchain = {'name': 'foss', 'version': '2024a'}
+toolchain = {'name': 'foss', 'version': '2023a'}
 toolchainopts = {'usempi': 'True'}
 
 source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
@@ -19,16 +19,15 @@ sources = [SOURCE_TGZ]
 checksums = ['2ba5095bc7c7cfde1ca95780c1240d852b7dc1b00c9de5b31e607120449ff827']
 
 builddependencies = [
-    ('xxd', '9.1.1275'),
+    ('xxd', '9.0.2112'),
 ]
 
 dependencies = [
-    ('zlib', '1.3.1'),
-    ('GSL', '2.8'),
-    ('Python', '3.12.3'),
-    ('SciPy-bundle', '2024.05'),
-    ('Cython', '3.0.10'),  # Cython is not included in Python-bundle-PyPI > 2023
-    ('Boost', '1.85.0'),
+    ('zlib', '1.2.13'),
+    ('GSL', '2.7'),
+    ('Python', '3.11.3'),
+    ('SciPy-bundle', '2023.07'),
+    ('Boost', '1.82.0'),
 ]
 
 preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '

Diff against PLUMED-2.9.2-foss-2023b.eb

easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-foss-2023b.eb

diff --git a/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-foss-2023b.eb b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.3-foss-2023a.eb
index 3ed5ad9b82..25d44cc1c7 100644
--- a/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-foss-2023b.eb
+++ b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.3-foss-2023a.eb
@@ -1,7 +1,7 @@
 easyblock = 'ConfigureMake'
 
 name = 'PLUMED'
-version = '2.9.2'
+version = '2.9.3'
 
 homepage = 'https://www.plumed.org'
 description = """PLUMED is an open source library for free energy calculations in molecular systems which
@@ -11,23 +11,23 @@ description = """PLUMED is an open source library for free energy calculations i
  The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
 """
 
-toolchain = {'name': 'foss', 'version': '2023b'}
+toolchain = {'name': 'foss', 'version': '2023a'}
 toolchainopts = {'usempi': 'True'}
 
 source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
 sources = [SOURCE_TGZ]
-checksums = ['6fc23fe31074ad6b7a0eb9e2441fce5b3d92514d0d87206594c59c75e4c83d6e']
+checksums = ['2ba5095bc7c7cfde1ca95780c1240d852b7dc1b00c9de5b31e607120449ff827']
 
 builddependencies = [
-    ('xxd', '9.1.0307'),
+    ('xxd', '9.0.2112'),
 ]
 
 dependencies = [
     ('zlib', '1.2.13'),
     ('GSL', '2.7'),
-    ('Python', '3.11.5'),
-    ('SciPy-bundle', '2023.11'),
-    ('Boost', '1.83.0'),
+    ('Python', '3.11.3'),
+    ('SciPy-bundle', '2023.07'),
+    ('Boost', '1.82.0'),
 ]
 
 preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '

Diff against PLUMED-2.9.0-foss-2023a.eb

easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.0-foss-2023a.eb

diff --git a/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.0-foss-2023a.eb b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.3-foss-2023a.eb
index b08db49309..25d44cc1c7 100644
--- a/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.0-foss-2023a.eb
+++ b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.3-foss-2023a.eb
@@ -1,7 +1,7 @@
 easyblock = 'ConfigureMake'
 
 name = 'PLUMED'
-version = '2.9.0'
+version = '2.9.3'
 
 homepage = 'https://www.plumed.org'
 description = """PLUMED is an open source library for free energy calculations in molecular systems which
@@ -16,7 +16,7 @@ toolchainopts = {'usempi': 'True'}
 
 source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
 sources = [SOURCE_TGZ]
-checksums = ['534db9ccb9446844f3e99ecdff091ad79c014ce9c4afe212c1536e19f85ab0d1']
+checksums = ['2ba5095bc7c7cfde1ca95780c1240d852b7dc1b00c9de5b31e607120449ff827']
 
 builddependencies = [
     ('xxd', '9.0.2112'),

pavelToman · 2025-08-07T17:46:19Z

@boegelbot please test @ jsc-zen3 EB_ARGS="--include-easyblocks-from-pr 3862"

boegelbot · 2025-08-07T17:50:09Z

@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=23550 EB_ARGS="--include-easyblocks-from-pr 3862" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23550 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7515

Test results coming soon (I hope)...

Details

- notification for comment with ID 3165174984 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 · 2025-08-07T18:05:20Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3862
FAILED
Build succeeded for 1 out of 2 (2 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/56d20c54b3ea596736b520d2eda5f69d for a full test report.

pavelToman · 2025-08-07T18:15:17Z

Test report by @boegelbot Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3862 FAILED Build succeeded for 1 out of 2 (2 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/56d20c54b3ea596736b520d2eda5f69d for a full test report.

The tests were skiped - no output

this should be fixed in block commit: easybuilders/easybuild-easyblocks@d419e52

pavelToman · 2025-08-12T13:07:56Z

@boegelbot please test @ jsc-zen3 EB_ARGS="--include-easyblocks-from-pr 3862"

boegelbot · 2025-08-12T13:10:08Z

@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=23550 EB_ARGS="--include-easyblocks-from-pr 3862" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23550 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7555

Test results coming soon (I hope)...

Details

- notification for comment with ID 3179266212 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 · 2025-08-12T15:41:10Z

Test report by @pavelToman
FAILED
Build succeeded for 1 out of 2 (2 easyconfigs in total)
node4303.litleo.os - Linux RHEL 9.4, x86_64, AMD EPYC 9454P 48-Core Processor, Python 3.9.18
See https://gist.github.com/pavelToman/fb3a76d4c87be0703e3e77604954b3fb for a full test report.

boegelbot · 2025-08-12T17:26:50Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3862
FAILED
Build succeeded for 1 out of 2 (2 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/30d3089e91c66437193db29b282f35e7 for a full test report.

pavelToman · 2025-08-18T10:09:17Z

This will be closed in favor of #21720

adding easyconfigs: CP2K-2024.2-foss-2023a.eb, PLUMED-2.9.3-foss-2023…

257f6d9

…a.eb

pavelToman added the update label Jul 31, 2025

pavelToman marked this pull request as draft July 31, 2025 14:23

pavelToman mentioned this pull request Jul 31, 2025

CP2K vscentrum/vsc-software-stack#297

Open

8 tasks

pavelToman marked this pull request as ready for review August 12, 2025 13:18

pavelToman added 3 commits August 12, 2025 16:21

Update CP2K-2024.2-foss-2023a.eb - delete comments

0e82f1f

Update easyconfigs.py - exception for PLUMED

4ab0823

Update easyconfigs.py - whitespace fix

5af9304

Thyre added the 2023a label Aug 18, 2025

pavelToman closed this Aug 18, 2025

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{chem}[foss/2023a] CP2K v2024.2, PLUMED v2.9.3#23550

{chem}[foss/2023a] CP2K v2024.2, PLUMED v2.9.3#23550
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Updated software CP2K-2024.2-foss-2023a.eb

Updated software PLUMED-2.9.3-foss-2023a.eb

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Updated software `CP2K-2024.2-foss-2023a.eb`

Updated software `PLUMED-2.9.3-foss-2023a.eb`

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