{chem} CP2K v2025.2 w/ depedencies by ostueker · Pull Request #26754 · easybuilders/easybuild-easyconfigs

ostueker · 2026-08-28T19:22:49Z

Recipe for CP2K v2025.2 with some updated dependencies (libraries)

github-actions · 2026-08-28T19:23:39Z

Updated software `CP2K-2025.2-foss-2025b.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-2025b.eb
index 1d9c031b85..be9afb2d07 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023b.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2025.2-foss-2025b.eb
@@ -1,8 +1,9 @@
 ##
 # 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
@@ -10,36 +11,40 @@ 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': '2025b'}
 toolchainopts = {'pic': True, 'openmp': True}
 
 source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
 sources = [SOURCELOWER_TAR_BZ2]
-checksums = ['dff343b4a80c3a79363b805429bdb3320d3e1db48e0ff7d20a3dfd1c946a51ce']
+checksums = [
+    {'cp2k-2025.2.tar.bz2': 'c8392a4e123304644ec8d241443796277c6ed7ae977452317e779f3c387c2e19'},
+]
+
+#patches = ['%(namelower)s-%(version)s_Fix-native-arch.patch']
 
 builddependencies = [
     ('flex', '2.6.4'),
     ('Bison', '3.8.2'),
+    ('pkgconf', '2.4.3'),
 ]
 
 dependencies = [
     ('Libint', '2.7.2', '-lmax-6-cp2k'),
-    ('libxc', '6.2.2'),
+    ('libxc', '7.0.0'),
+    ('libxsmm', '1.17'),
     ('libvori', '220621'),
-    ('FFTW', '3.3.10'),
-    ('PLUMED', '2.9.2'),
+    #('FFTW', '3.3.10'),
+    ('PLUMED', '2.9.4'),
 ]
-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'
+library = True
 
 # regression test reports handful of failures,
 # we're assuming those are OK to ignore...
+
 ignore_regtest_fails = True
 
+skipsteps = ['test']
+
 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-2025b.eb
index d9ace4b896..be9afb2d07 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023a.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2025.2-foss-2025b.eb
@@ -1,8 +1,9 @@
 ##
 # 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
@@ -10,36 +11,40 @@ 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': '2025b'}
 toolchainopts = {'pic': True, 'openmp': True}
 
 source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
 sources = [SOURCELOWER_TAR_BZ2]
-checksums = ['dff343b4a80c3a79363b805429bdb3320d3e1db48e0ff7d20a3dfd1c946a51ce']
+checksums = [
+    {'cp2k-2025.2.tar.bz2': 'c8392a4e123304644ec8d241443796277c6ed7ae977452317e779f3c387c2e19'},
+]
+
+#patches = ['%(namelower)s-%(version)s_Fix-native-arch.patch']
 
 builddependencies = [
     ('flex', '2.6.4'),
     ('Bison', '3.8.2'),
+    ('pkgconf', '2.4.3'),
 ]
 
 dependencies = [
     ('Libint', '2.7.2', '-lmax-6-cp2k'),
-    ('libxc', '6.2.2'),
+    ('libxc', '7.0.0'),
+    ('libxsmm', '1.17'),
     ('libvori', '220621'),
-    ('FFTW', '3.3.10'),
-    ('PLUMED', '2.9.0'),
+    #('FFTW', '3.3.10'),
+    ('PLUMED', '2.9.4'),
 ]
-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'
+library = True
 
 # regression test reports handful of failures,
 # we're assuming those are OK to ignore...
+
 ignore_regtest_fails = True
 
+skipsteps = ['test']
+
 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-2025.2-foss-2025b.eb
index 267e5d1b63..be9afb2d07 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2022b.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2025.2-foss-2025b.eb
@@ -1,8 +1,9 @@
 ##
 # 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
@@ -10,31 +11,40 @@ 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': '2025b'}
 toolchainopts = {'pic': True, 'openmp': True}
 
 source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
 sources = [SOURCELOWER_TAR_BZ2]
-checksums = ['dff343b4a80c3a79363b805429bdb3320d3e1db48e0ff7d20a3dfd1c946a51ce']
+checksums = [
+    {'cp2k-2025.2.tar.bz2': 'c8392a4e123304644ec8d241443796277c6ed7ae977452317e779f3c387c2e19'},
+]
+
+#patches = ['%(namelower)s-%(version)s_Fix-native-arch.patch']
 
 builddependencies = [
     ('flex', '2.6.4'),
     ('Bison', '3.8.2'),
+    ('pkgconf', '2.4.3'),
 ]
 
 dependencies = [
     ('Libint', '2.7.2', '-lmax-6-cp2k'),
-    ('libxc', '6.1.0'),
+    ('libxc', '7.0.0'),
     ('libxsmm', '1.17'),
     ('libvori', '220621'),
-    ('FFTW', '3.3.10'),
-    ('PLUMED', '2.9.0'),
+    #('FFTW', '3.3.10'),
+    ('PLUMED', '2.9.4'),
 ]
 
 type = 'psmp'
+library = True
 
 # regression test reports handful of failures,
 # we're assuming those are OK to ignore...
+
 ignore_regtest_fails = True
 
+skipsteps = ['test']
+
 moduleclass = 'chem'

Updated software `Libint-2.7.2-GCC-14.3.0-lmax-6-cp2k.eb`

Diff against Libint-2.11.1-GCC-14.2.0-lmax-6-cp2k.eb

easybuild/easyconfigs/l/Libint/Libint-2.11.1-GCC-14.2.0-lmax-6-cp2k.eb

diff --git a/easybuild/easyconfigs/l/Libint/Libint-2.11.1-GCC-14.2.0-lmax-6-cp2k.eb b/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-14.3.0-lmax-6-cp2k.eb
index b230d60c3e..a391a760aa 100644
--- a/easybuild/easyconfigs/l/Libint/Libint-2.11.1-GCC-14.2.0-lmax-6-cp2k.eb
+++ b/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-14.3.0-lmax-6-cp2k.eb
@@ -1,10 +1,9 @@
 ##
 # 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 = '2.11.1'
+version = '2.7.2'
 local_lmax = 6
 # custom configuration, to be used as dependency for CP2K
 versionsuffix = '-lmax-%s-cp2k' % local_lmax
@@ -13,24 +12,32 @@ 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': '14.2.0'}
+toolchain = {'name': 'GCC', 'version': '14.3.0'}
 toolchainopts = {'pic': True, 'cstd': 'c++11'}
 
 source_urls = ['https://github.com/evaleev/libint/archive']
 sources = ['v%(version)s.tar.gz']
-patches = ['Libint-2.11.1_fix-flaky-tests.patch']
+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 = [
-    {'v2.11.1.tar.gz': '58ab0f893d94cbed3ab35a6c26ec5e4d8541c59889407a6d30c50b8ea415bdf3'},
-    {'Libint-2.11.1_fix-flaky-tests.patch': '3acb2f18ec4890de20df982b8595784d0ec7f909412f7c7363840ab7dc55442c'},
+    {'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'},
 ]
 
 builddependencies = [
-    ('Autotools', '20240712'),
+    ('Autotools', '20250527'),
+    ('binutils', '2.44'),
     ('GMP', '6.3.0'),
     ('Boost', '1.88.0'),
     ('Eigen', '3.4.0'),
-    ('Python', '3.13.1'),
-    ('CMake', '3.31.3'),
+    ('Python', '3.13.5'),
+    ('CMake', '3.31.8'),
 ]
 
 # configure options as required by CP2K,

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-2.7.2-GCC-14.3.0-lmax-6-cp2k.eb
index 5aab71a502..a391a760aa 100644
--- a/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-13.2.0-lmax-6-cp2k.eb
+++ b/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-14.3.0-lmax-6-cp2k.eb
@@ -12,7 +12,7 @@ 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': '14.3.0'}
 toolchainopts = {'pic': True, 'cstd': 'c++11'}
 
 source_urls = ['https://github.com/evaleev/libint/archive']
@@ -31,12 +31,13 @@ checksums = [
 ]
 
 builddependencies = [
-    ('Autotools', '20220317'),
+    ('Autotools', '20250527'),
+    ('binutils', '2.44'),
     ('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', '3.13.5'),
+    ('CMake', '3.31.8'),
 ]
 
 # 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-2.7.2-GCC-14.3.0-lmax-6-cp2k.eb
index df4157f143..a391a760aa 100644
--- a/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-12.3.0-lmax-6-cp2k.eb
+++ b/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-14.3.0-lmax-6-cp2k.eb
@@ -12,7 +12,7 @@ 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': '14.3.0'}
 toolchainopts = {'pic': True, 'cstd': 'c++11'}
 
 source_urls = ['https://github.com/evaleev/libint/archive']
@@ -31,12 +31,13 @@ checksums = [
 ]
 
 builddependencies = [
-    ('Autotools', '20220317'),
-    ('GMP', '6.2.1'),
-    ('Boost', '1.82.0'),
+    ('Autotools', '20250527'),
+    ('binutils', '2.44'),
+    ('GMP', '6.3.0'),
+    ('Boost', '1.88.0'),
     ('Eigen', '3.4.0'),
-    ('Python', '3.11.3'),
-    ('CMake', '3.26.3'),
+    ('Python', '3.13.5'),
+    ('CMake', '3.31.8'),
 ]
 
 # configure options as required by CP2K,

Updated software `libxsmm-1.17-GCC-14.3.0.eb`

Diff against libxsmm-1.17-GCC-15.2.0.eb

easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-15.2.0.eb

diff --git a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-15.2.0.eb b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-14.3.0.eb
index 1543d3bf96..cbe1df4b22 100644
--- a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-15.2.0.eb
+++ b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-14.3.0.eb
@@ -7,22 +7,22 @@ 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': '15.2.0'}
-toolchainopts = {'cstd': 'gnu17', 'pic': True}
+toolchain = {'name': 'GCC', 'version': '14.3.0'}
 
 source_urls = ['https://github.com/libxsmm/libxsmm/archive/']
 sources = ['%(version)s.tar.gz']
 checksums = ['8b642127880e92e8a75400125307724635ecdf4020ca4481e5efe7640451bb92']
 
 # install both static and dynamic version
-installopts = [
-    'PREFIX=%(installdir)s CFLAGS="$CFLAGS"',
-    'PREFIX=%(installdir)s CFLAGS="$CFLAGS" STATIC=0'
-]
+installopts = ['PREFIX=%(installdir)s', 'PREFIX=%(installdir)s STATIC=0']
 
 skipsteps = ['configure', 'build']
 maxparallel = 1
 
+builddependencies = [
+    ('binutils', '2.44'),
+]
+
 sanity_check_paths = {
     'files': ['bin/libxsmm_gemm_generator', 'include/libxsmm.h', 'lib/libxsmm.a', 'lib/libxsmm.%s' % SHLIB_EXT],
     'dirs': ['share']

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-14.3.0.eb
index c7522ba236..cbe1df4b22 100644
--- a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-13.3.0.eb
+++ b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-14.3.0.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': '14.3.0'}
 
 source_urls = ['https://github.com/libxsmm/libxsmm/archive/']
 sources = ['%(version)s.tar.gz']
@@ -19,9 +19,15 @@ installopts = ['PREFIX=%(installdir)s', 'PREFIX=%(installdir)s STATIC=0']
 skipsteps = ['configure', 'build']
 maxparallel = 1
 
+builddependencies = [
+    ('binutils', '2.44'),
+]
+
 sanity_check_paths = {
     'files': ['bin/libxsmm_gemm_generator', 'include/libxsmm.h', 'lib/libxsmm.a', 'lib/libxsmm.%s' % SHLIB_EXT],
     'dirs': ['share']
 }
 
+sanity_check_commands = ["libxsmm_gemm_generator | grep ^Usage"]
+
 moduleclass = 'math'

Diff against libxsmm-1.17-GCC-14.2.0.eb

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

diff --git a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-14.2.0.eb b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-14.3.0.eb
index bd32eaddbc..cbe1df4b22 100644
--- a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-14.2.0.eb
+++ b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-14.3.0.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': '14.2.0'}
+toolchain = {'name': 'GCC', 'version': '14.3.0'}
 
 source_urls = ['https://github.com/libxsmm/libxsmm/archive/']
 sources = ['%(version)s.tar.gz']
@@ -19,6 +19,10 @@ installopts = ['PREFIX=%(installdir)s', 'PREFIX=%(installdir)s STATIC=0']
 skipsteps = ['configure', 'build']
 maxparallel = 1
 
+builddependencies = [
+    ('binutils', '2.44'),
+]
+
 sanity_check_paths = {
     'files': ['bin/libxsmm_gemm_generator', 'include/libxsmm.h', 'lib/libxsmm.a', 'lib/libxsmm.%s' % SHLIB_EXT],
     'dirs': ['share']

{chem} CP2K v2025.2 with depedencies

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github-actions Bot added update 2025b issues & PRs related to 2025b common toolchains labels Aug 28, 2026

This was referenced Aug 28, 2026

{bio} GROMACS 2026.2 with CP2K QM/MM support #26756

Open

enhance GROMACS easyblock to allow building with CP2K QM/MM support easybuilders/easybuild-easyblocks#4211

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{chem} CP2K v2025.2 w/ depedencies - #26754

{chem} CP2K v2025.2 w/ depedencies#26754
ostueker wants to merge 1 commit into
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ostueker commented Aug 28, 2026

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github-actions Bot commented Aug 28, 2026

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

Updated software Libint-2.7.2-GCC-14.3.0-lmax-6-cp2k.eb

Updated software libxsmm-1.17-GCC-14.3.0.eb

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

Updated software `Libint-2.7.2-GCC-14.3.0-lmax-6-cp2k.eb`

Updated software `libxsmm-1.17-GCC-14.3.0.eb`