{chem,lib,math}[GCC/13.3.0, foss/2024a] CP2K v2024.3, Libint v2.9.0, libvori v220621, libxsmm v1.17 w/ lmax 6 cp2k #21720

maxim-masterov · 2024-10-22T21:26:15Z

(created using eb --new-pr)

Depends on:

cp2k.py easyblock from update custom easyblock for CP2K >= v2024 easybuild-easyblocks#3433
GSL from {numlib}[GCC/13.3.0] GSL v2.8 #21718
libxc from {chem}[GCC/13.3.0,foss/2024a] libxc v6.2.2, QuantumESPRESSO v7.3.1 #21615

SebastianAchilles · 2024-11-14T10:07:45Z

@boegelbot please test @ jsc-zen3
CORE_CNT=16
EB_ARGS="--include-easyblocks-from-pr=3433"

boegelbot · 2024-11-14T10:10:12Z

@SebastianAchilles: 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=21720 EB_ARGS="--include-easyblocks-from-pr=3433" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_21720 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 5274

Test results coming soon (I hope)...

- notification for comment with ID 2475924887 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 · 2024-11-14T12:05:42Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3433
SUCCESS
Build succeeded for 6 out of 6 (6 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.4, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.18
See https://gist.github.com/boegelbot/6101e855e373ca9118cd9397ba00f5e7 for a full test report.

…asyconfigs into cp2k_2024a

github-actions · 2024-11-14T14:12:01Z

Updated software `CP2K-2024.3-foss-2024a.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-2024a.eb
index d9ace4b896..ace41ec249 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023a.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2024.3-foss-2024a.eb
@@ -1,8 +1,5 @@
-##
-# Author:    Robert Mijakovic <robert.mijakovic@lxp.lu>
-##
 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': '2023a'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 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'),
@@ -23,12 +20,13 @@ builddependencies = [
 ]
 
 dependencies = [
-    ('Libint', '2.7.2', '-lmax-6-cp2k'),
+    ('Libint', '2.9.0', '-lmax-6-cp2k'),
     ('libxc', '6.2.2'),
     ('libvori', '220621'),
     ('FFTW', '3.3.10'),
-    ('PLUMED', '2.9.0'),
+    ('PLUMED', '2.9.2'),
 ]
+
 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

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-2024a.eb
index 267e5d1b63..ace41ec249 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2022b.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2024.3-foss-2024a.eb
@@ -1,8 +1,5 @@
-##
-# Author:    Robert Mijakovic <robert.mijakovic@lxp.lu>
-##
 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': '2024a'}
 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'),
@@ -23,14 +20,20 @@ builddependencies = [
 ]
 
 dependencies = [
-    ('Libint', '2.7.2', '-lmax-6-cp2k'),
-    ('libxc', '6.1.0'),
-    ('libxsmm', '1.17'),
+    ('Libint', '2.9.0', '-lmax-6-cp2k'),
+    ('libxc', '6.2.2'),
     ('libvori', '220621'),
     ('FFTW', '3.3.10'),
-    ('PLUMED', '2.9.0'),
+    ('PLUMED', '2.9.2'),
 ]
 
+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'),
+    ]
+
 type = 'psmp'
 
 # regression test reports handful of failures,

Updated software `Libint-2.9.0-GCC-13.3.0-lmax-6-cp2k.eb`

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-2.9.0-GCC-13.3.0-lmax-6-cp2k.eb
index df4157f143..1f33e511ec 100644
--- a/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-12.3.0-lmax-6-cp2k.eb
+++ b/easybuild/easyconfigs/l/Libint/Libint-2.9.0-GCC-13.3.0-lmax-6-cp2k.eb
@@ -1,9 +1,9 @@
-##
+# #
 # This easyconfig is based on the easy config written originally by Robert Mijakovic <robert.mijakovic@lxp.lu>
 # Author:    Ben Czaja (SURF)
-##
+# #
 name = 'Libint'
-version = '2.7.2'
+version = '2.9.0'
 local_lmax = 6
 # custom configuration, to be used as dependency for CP2K
 versionsuffix = '-lmax-%s-cp2k' % local_lmax
@@ -12,31 +12,26 @@ 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': '13.3.0'}
 toolchainopts = {'pic': True, 'cstd': 'c++11'}
 
-source_urls = ['https://github.com/evaleev/libint/archive']
+source_urls = ['https://github.com/evaleev/%(namelower)s/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',
+    'Libint-2.9.0_remove-test-eri.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'},
+    {'v2.9.0.tar.gz': '4929b2f2d3e53479270be052e366e8c70fa154a7f309e5c2c23b7d394159687d'},
+    {'Libint-2.9.0_remove-test-eri.patch': '9d18dbf23818dc4150c80bbcc1510f5c98da19a661bed60c5e46a2384319ceb7'},
 ]
 
 builddependencies = [
-    ('Autotools', '20220317'),
-    ('GMP', '6.2.1'),
-    ('Boost', '1.82.0'),
+    ('Autotools', '20231222'),
+    ('GMP', '6.3.0'),
+    ('Boost', '1.85.0'),
     ('Eigen', '3.4.0'),
-    ('Python', '3.11.3'),
-    ('CMake', '3.26.3'),
+    ('Python', '3.12.3'),
+    ('CMake', '3.29.3'),
 ]
 
 # 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-2.9.0-GCC-13.3.0-lmax-6-cp2k.eb
index cc27408e81..1f33e511ec 100644
--- a/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-12.2.0-lmax-6-cp2k.eb
+++ b/easybuild/easyconfigs/l/Libint/Libint-2.9.0-GCC-13.3.0-lmax-6-cp2k.eb
@@ -1,9 +1,9 @@
-##
+# #
 # This easyconfig is based on the easy config written originally by Robert Mijakovic <robert.mijakovic@lxp.lu>
 # Author:    Ben Czaja (SURF)
-##
+# #
 name = 'Libint'
-version = '2.7.2'
+version = '2.9.0'
 local_lmax = 6
 # custom configuration, to be used as dependency for CP2K
 versionsuffix = '-lmax-%s-cp2k' % local_lmax
@@ -12,31 +12,26 @@ 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': '13.3.0'}
 toolchainopts = {'pic': True, 'cstd': 'c++11'}
 
-source_urls = ['https://github.com/evaleev/libint/archive']
+source_urls = ['https://github.com/evaleev/%(namelower)s/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',
+    'Libint-2.9.0_remove-test-eri.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'},
+    {'v2.9.0.tar.gz': '4929b2f2d3e53479270be052e366e8c70fa154a7f309e5c2c23b7d394159687d'},
+    {'Libint-2.9.0_remove-test-eri.patch': '9d18dbf23818dc4150c80bbcc1510f5c98da19a661bed60c5e46a2384319ceb7'},
 ]
 
 builddependencies = [
-    ('Autotools', '20220317'),
-    ('GMP', '6.2.1'),
-    ('Boost', '1.81.0'),
+    ('Autotools', '20231222'),
+    ('GMP', '6.3.0'),
+    ('Boost', '1.85.0'),
     ('Eigen', '3.4.0'),
-    ('Python', '3.10.8'),
-    ('CMake', '3.24.3'),
+    ('Python', '3.12.3'),
+    ('CMake', '3.29.3'),
 ]
 
 # configure options as required by CP2K,

Updated software `libvori-220621-GCCcore-13.3.0.eb`

Diff against libvori-220621-GCCcore-12.3.0.eb

easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-12.3.0.eb

diff --git a/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-12.3.0.eb b/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-13.3.0.eb
index b718508088..58351c1b0c 100644
--- a/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-12.3.0.eb
+++ b/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-13.3.0.eb
@@ -8,20 +8,21 @@ 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': '12.3.0'}
+toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
 
 source_urls = ['https://brehm-research.de/files/']
 sources = [SOURCE_TAR_GZ]
 checksums = ['1cfa98c564814bddacf1c0e7f11582137d758668f6307e6eb392c72317984c14']
 
 builddependencies = [
-    ('CMake', '3.26.3'),
-    ('binutils', '2.40'),
+    ('CMake', '3.29.3'),
+    ('binutils', '2.42'),
 ]
 
+
 sanity_check_paths = {
-    'files': ['lib/libvori.a'],
-    'dirs': [],
+    'files': ['lib/%(name)s.a'],
+    'dirs': ['lib'],
 }
 
 moduleclass = 'lib'

Diff against libvori-220621-GCCcore-12.2.0.eb

easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-12.2.0.eb

diff --git a/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-12.2.0.eb b/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-13.3.0.eb
index a68e263572..58351c1b0c 100644
--- a/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-12.2.0.eb
+++ b/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-13.3.0.eb
@@ -8,20 +8,21 @@ 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': '12.2.0'}
+toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
 
 source_urls = ['https://brehm-research.de/files/']
 sources = [SOURCE_TAR_GZ]
 checksums = ['1cfa98c564814bddacf1c0e7f11582137d758668f6307e6eb392c72317984c14']
 
 builddependencies = [
-    ('CMake', '3.24.3'),
-    ('binutils', '2.39'),
+    ('CMake', '3.29.3'),
+    ('binutils', '2.42'),
 ]
 
+
 sanity_check_paths = {
-    'files': ['lib/libvori.a'],
-    'dirs': [],
+    'files': ['lib/%(name)s.a'],
+    'dirs': ['lib'],
 }
 
 moduleclass = 'lib'

Updated software `libxsmm-1.17-GCC-13.3.0.eb`

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-13.3.0.eb
index b20b327f48..8e20d3f1a7 100644
--- a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-12.3.0.eb
+++ b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-13.3.0.eb
@@ -7,9 +7,9 @@ homepage = 'https://github.com/hfp/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': '13.3.0'}
 
-source_urls = ['https://github.com/hfp/libxsmm/archive/']
+source_urls = ['https://github.com/hfp/%(name)s/archive/']
 sources = ['%(version)s.tar.gz']
 checksums = ['8b642127880e92e8a75400125307724635ecdf4020ca4481e5efe7640451bb92']

Diff against libxsmm-1.17-GCC-12.2.0.eb

easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-12.2.0.eb

diff --git a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-12.2.0.eb b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-13.3.0.eb
index bd19b03924..8e20d3f1a7 100644
--- a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-12.2.0.eb
+++ b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-13.3.0.eb
@@ -7,9 +7,9 @@ homepage = 'https://github.com/hfp/libxsmm'
 description = """LIBXSMM is a library for small dense and small sparse matrix-matrix multiplications
 targeting Intel Architecture (x86)."""
 
-toolchain = {'name': 'GCC', 'version': '12.2.0'}
+toolchain = {'name': 'GCC', 'version': '13.3.0'}
 
-source_urls = ['https://github.com/hfp/libxsmm/archive/']
+source_urls = ['https://github.com/hfp/%(name)s/archive/']
 sources = ['%(version)s.tar.gz']
 checksums = ['8b642127880e92e8a75400125307724635ecdf4020ca4481e5efe7640451bb92']

Updated software `PLUMED-2.9.2-foss-2024a.eb`

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-2.9.2-foss-2024a.eb
index 3ed5ad9b82..e72a0ce5b7 100644
--- a/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-foss-2023b.eb
+++ b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-foss-2024a.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': '2023b'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 toolchainopts = {'usempi': 'True'}
 
 source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
@@ -19,15 +19,16 @@ sources = [SOURCE_TGZ]
 checksums = ['6fc23fe31074ad6b7a0eb9e2441fce5b3d92514d0d87206594c59c75e4c83d6e']
 
 builddependencies = [
-    ('xxd', '9.1.0307'),
+    ('xxd', '9.1.0785'),
+    ('Cython', '3.0.10'),
 ]
 
 dependencies = [
-    ('zlib', '1.2.13'),
-    ('GSL', '2.7'),
-    ('Python', '3.11.5'),
-    ('SciPy-bundle', '2023.11'),
-    ('Boost', '1.83.0'),
+    ('zlib', '1.3.1'),
+    ('GSL', '2.8'),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
+    ('Boost', '1.85.0'),
 ]
 
 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-2.9.2-foss-2024a.eb
index b08db49309..e72a0ce5b7 100644
--- a/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.0-foss-2023a.eb
+++ b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-foss-2024a.eb
@@ -1,7 +1,7 @@
 easyblock = 'ConfigureMake'
 
 name = 'PLUMED'
-version = '2.9.0'
+version = '2.9.2'
 
 homepage = 'https://www.plumed.org'
 description = """PLUMED is an open source library for free energy calculations in molecular systems which
@@ -11,23 +11,24 @@ 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': '2023a'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 toolchainopts = {'usempi': 'True'}
 
 source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
 sources = [SOURCE_TGZ]
-checksums = ['534db9ccb9446844f3e99ecdff091ad79c014ce9c4afe212c1536e19f85ab0d1']
+checksums = ['6fc23fe31074ad6b7a0eb9e2441fce5b3d92514d0d87206594c59c75e4c83d6e']
 
 builddependencies = [
-    ('xxd', '9.0.2112'),
+    ('xxd', '9.1.0785'),
+    ('Cython', '3.0.10'),
 ]
 
 dependencies = [
-    ('zlib', '1.2.13'),
-    ('GSL', '2.7'),
-    ('Python', '3.11.3'),
-    ('SciPy-bundle', '2023.07'),
-    ('Boost', '1.82.0'),
+    ('zlib', '1.3.1'),
+    ('GSL', '2.8'),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
+    ('Boost', '1.85.0'),
 ]
 
 preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '

Updated software `xxd-9.1.0785-GCCcore-13.3.0.eb`

Diff against xxd-9.1.0307-GCCcore-13.2.0.eb

easybuild/easyconfigs/x/xxd/xxd-9.1.0307-GCCcore-13.2.0.eb

diff --git a/easybuild/easyconfigs/x/xxd/xxd-9.1.0307-GCCcore-13.2.0.eb b/easybuild/easyconfigs/x/xxd/xxd-9.1.0785-GCCcore-13.3.0.eb
index 32d7900cbf..79e525179c 100644
--- a/easybuild/easyconfigs/x/xxd/xxd-9.1.0307-GCCcore-13.2.0.eb
+++ b/easybuild/easyconfigs/x/xxd/xxd-9.1.0785-GCCcore-13.3.0.eb
@@ -5,33 +5,30 @@
 easyblock = 'MakeCp'
 
 name = 'xxd'
-version = '9.1.0307'
+version = '9.1.0785'
 
 homepage = 'https://www.vim.org'
 description = """xxd is part of the VIM package and this will only install xxd, not vim!
 xxd converts to/from hexdumps of binary files."""
 
-toolchain = {'name': 'GCCcore', 'version': '13.2.0'}
+toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
 
 source_urls = ['https://github.com/vim/vim/archive/refs/tags']
 sources = ['v%(version)s.tar.gz']
-checksums = ['addfe566e4f531f169e0dd0f63747bcf6871a64dadd46dc4b8e539b508187c72']
+checksums = ['706214dd76c4b27f56b5332f43c5ed6d145d46307d0da4a8e161830c9c7be714']
 
 builddependencies = [
-    ('binutils', '2.40'),
+    ('binutils', '2.42'),
 ]
 
-start_dir = 'src/xxd'
-
-files_to_copy = [
-    (['xxd'], 'bin'),
-]
+start_dir = 'src/%(name)s'
+files_to_copy = [(['%(name)s'], 'bin')]
 
 sanity_check_paths = {
-    'files': ['bin/xxd'],
+    'files': ['bin/%(name)s'],
     'dirs': [],
 }
 
-sanity_check_commands = ["xxd -h 2>&1 | grep -A 4 '^Usage:'"]
+sanity_check_commands = ["%(name)s -h 2>&1 | grep -A 4 '^Usage:'"]
 
 moduleclass = 'tools'

Diff against xxd-9.0.2112-GCCcore-12.3.0.eb

easybuild/easyconfigs/x/xxd/xxd-9.0.2112-GCCcore-12.3.0.eb

diff --git a/easybuild/easyconfigs/x/xxd/xxd-9.0.2112-GCCcore-12.3.0.eb b/easybuild/easyconfigs/x/xxd/xxd-9.1.0785-GCCcore-13.3.0.eb
index f5a4419d3c..79e525179c 100644
--- a/easybuild/easyconfigs/x/xxd/xxd-9.0.2112-GCCcore-12.3.0.eb
+++ b/easybuild/easyconfigs/x/xxd/xxd-9.1.0785-GCCcore-13.3.0.eb
@@ -5,33 +5,30 @@
 easyblock = 'MakeCp'
 
 name = 'xxd'
-version = '9.0.2112'
+version = '9.1.0785'
 
 homepage = 'https://www.vim.org'
 description = """xxd is part of the VIM package and this will only install xxd, not vim!
 xxd converts to/from hexdumps of binary files."""
 
-toolchain = {'name': 'GCCcore', 'version': '12.3.0'}
+toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
 
 source_urls = ['https://github.com/vim/vim/archive/refs/tags']
 sources = ['v%(version)s.tar.gz']
-checksums = ['1967127c825a6c32dfd21f419a0e11cbcc20b796d861b1483507ddf19b2c5df0']
+checksums = ['706214dd76c4b27f56b5332f43c5ed6d145d46307d0da4a8e161830c9c7be714']
 
 builddependencies = [
-    ('binutils', '2.40'),
+    ('binutils', '2.42'),
 ]
 
-start_dir = 'src/xxd'
-
-files_to_copy = [
-    (['xxd'], 'bin'),
-]
+start_dir = 'src/%(name)s'
+files_to_copy = [(['%(name)s'], 'bin')]
 
 sanity_check_paths = {
-    'files': ['bin/xxd'],
+    'files': ['bin/%(name)s'],
     'dirs': [],
 }
 
-sanity_check_commands = ["xxd -h 2>&1 | grep -A 4 '^Usage:'"]
+sanity_check_commands = ["%(name)s -h 2>&1 | grep -A 4 '^Usage:'"]
 
 moduleclass = 'tools'

SebastianAchilles · 2024-11-14T14:13:09Z

@boegelbot please test @ generoso
CORE_CNT=16
EB_ARGS="--include-easyblocks-from-pr=3433"

boegelbot · 2024-11-14T14:15:09Z

@SebastianAchilles: Request for testing this PR well received on login1

PR test command 'EB_PR=21720 EB_ARGS="--include-easyblocks-from-pr=3433" EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_21720 --ntasks="16" ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

exit code: 0
output:

Submitted batch job 14712

Test results coming soon (I hope)...

- notification for comment with ID 2476458979 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 · 2024-11-14T16:44:15Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3433
SUCCESS
Build succeeded for 6 out of 6 (6 easyconfigs in total)
cnx1 - Linux Rocky Linux 8.9, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/boegelbot/415e83055eee11f207a9ab9514ad73e2 for a full test report.

maxim-masterov added 2 commits October 22, 2024 23:02

Add CP2k and deps

51dfe4c

Minor changes

7db4dd0

maxim-masterov added the update label Oct 22, 2024

Add CP2K

8b90a85

maxim-masterov changed the title ~~{chem,lib,math}[GCC/13.3.0] Libint v2.9.0, libvori v220621, libxsmm v1.17 w/ lmax 6 cp2k~~ {chem,lib,math}[GCC/13.3.0, foss/2024a] CP2K v2024.3, Libint v2.9.0, libvori v220621, libxsmm v1.17 w/ lmax 6 cp2k Oct 22, 2024

maxim-masterov added the 2024a issues & PRs related to 2024a common toolchains label Oct 22, 2024

Add PLUMED and xxd

ee778da

maxim-masterov mentioned this pull request Oct 22, 2024

{chem,tools}[GCCcore/13.3.0,foss/2024a] PLUMED v2.9.2, xxd v9.1.0785 #21722

Closed

SebastianAchilles added this to the 4.x milestone Nov 14, 2024

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

ad86f90

…asyconfigs into cp2k_2024a

stevenvdb mentioned this pull request Feb 19, 2025

{chem}[foss/2024a] CP2K v2025.1 #22338

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{chem,lib,math}[GCC/13.3.0, foss/2024a] CP2K v2024.3, Libint v2.9.0, libvori v220621, libxsmm v1.17 w/ lmax 6 cp2k #21720

{chem,lib,math}[GCC/13.3.0, foss/2024a] CP2K v2024.3, Libint v2.9.0, libvori v220621, libxsmm v1.17 w/ lmax 6 cp2k #21720

maxim-masterov commented Oct 22, 2024 •

edited

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SebastianAchilles commented Nov 14, 2024

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SebastianAchilles commented Nov 14, 2024

boegelbot commented Nov 14, 2024

boegelbot commented Nov 14, 2024

{chem,lib,math}[GCC/13.3.0, foss/2024a] CP2K v2024.3, Libint v2.9.0, libvori v220621, libxsmm v1.17 w/ lmax 6 cp2k #21720

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{chem,lib,math}[GCC/13.3.0, foss/2024a] CP2K v2024.3, Libint v2.9.0, libvori v220621, libxsmm v1.17 w/ lmax 6 cp2k #21720

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maxim-masterov commented Oct 22, 2024 • edited Loading

SebastianAchilles commented Nov 14, 2024

boegelbot commented Nov 14, 2024

boegelbot commented Nov 14, 2024

github-actions bot commented Nov 14, 2024

Updated software CP2K-2024.3-foss-2024a.eb

Updated software Libint-2.9.0-GCC-13.3.0-lmax-6-cp2k.eb

Updated software libvori-220621-GCCcore-13.3.0.eb

Updated software libxsmm-1.17-GCC-13.3.0.eb

Updated software PLUMED-2.9.2-foss-2024a.eb

Updated software xxd-9.1.0785-GCCcore-13.3.0.eb

SebastianAchilles commented Nov 14, 2024

boegelbot commented Nov 14, 2024

boegelbot commented Nov 14, 2024

maxim-masterov commented Oct 22, 2024 •

edited

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Updated software `CP2K-2024.3-foss-2024a.eb`

Updated software `Libint-2.9.0-GCC-13.3.0-lmax-6-cp2k.eb`

Updated software `libvori-220621-GCCcore-13.3.0.eb`

Updated software `libxsmm-1.17-GCC-13.3.0.eb`

Updated software `PLUMED-2.9.2-foss-2024a.eb`

Updated software `xxd-9.1.0785-GCCcore-13.3.0.eb`