{chem}[foss/2025a] CP2K v2025.2 w/ CUDA 12.8.0 by pavelToman · Pull Request #24454 · easybuilders/easybuild-easyconfigs

pavelToman · 2025-11-04T15:44:37Z

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

github-actions · 2025-11-04T15:45:04Z

Updated software `CP2K-2025.2-foss-2025a-CUDA-12.8.0.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-CUDA-12.8.0.eb
index 1d9c031b85..292dba7ccd 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023b.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2025.2-foss-2025a-CUDA-12.8.0.eb
@@ -1,8 +1,6 @@
-##
-# Author:    Robert Mijakovic <robert.mijakovic@lxp.lu>
-##
 name = 'CP2K'
-version = '2023.1'
+version = '2025.2'
+versionsuffix = '-CUDA-%(cudaver)s'
 
 homepage = 'https://www.cp2k.org/'
 description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
@@ -10,12 +8,12 @@ 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 +21,16 @@ builddependencies = [
 ]
 
 dependencies = [
-    ('Libint', '2.7.2', '-lmax-6-cp2k'),
-    ('libxc', '6.2.2'),
+    ('CUDA', '12.8.0', '', SYSTEM),
+    ('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 +40,9 @@ if ARCH == 'x86_64':
 
 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-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-CUDA-12.8.0.eb
index d9ace4b896..292dba7ccd 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023a.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2025.2-foss-2025a-CUDA-12.8.0.eb
@@ -1,8 +1,6 @@
-##
-# Author:    Robert Mijakovic <robert.mijakovic@lxp.lu>
-##
 name = 'CP2K'
-version = '2023.1'
+version = '2025.2'
+versionsuffix = '-CUDA-%(cudaver)s'
 
 homepage = 'https://www.cp2k.org/'
 description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
@@ -10,12 +8,12 @@ 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 +21,16 @@ builddependencies = [
 ]
 
 dependencies = [
-    ('Libint', '2.7.2', '-lmax-6-cp2k'),
-    ('libxc', '6.2.2'),
+    ('CUDA', '12.8.0', '', SYSTEM),
+    ('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 +40,9 @@ if ARCH == 'x86_64':
 
 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-2025.2-foss-2025a-CUDA-12.8.0.eb
index 267e5d1b63..292dba7ccd 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2022b.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2025.2-foss-2025a-CUDA-12.8.0.eb
@@ -1,8 +1,6 @@
-##
-# Author:    Robert Mijakovic <robert.mijakovic@lxp.lu>
-##
 name = 'CP2K'
-version = '2023.1'
+version = '2025.2'
+versionsuffix = '-CUDA-%(cudaver)s'
 
 homepage = 'https://www.cp2k.org/'
 description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
@@ -10,12 +8,12 @@ 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': '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'),
@@ -23,18 +21,28 @@ builddependencies = [
 ]
 
 dependencies = [
-    ('Libint', '2.7.2', '-lmax-6-cp2k'),
-    ('libxc', '6.1.0'),
-    ('libxsmm', '1.17'),
+    ('CUDA', '12.8.0', '', SYSTEM),
+    ('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
+    dependencies += [
+        ('libxsmm', '1.17'),
+    ]
+
 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'

pavelToman · 2025-11-04T21:01:59Z

Test report by @pavelToman
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3983
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in total)
node4308.litleo.os - Linux RHEL 9.6, x86_64, AMD EPYC 9454P 48-Core Processor, 1 x NVIDIA NVIDIA H100 NVL, 580.95.05, Python 3.9.21
See https://gist.github.com/pavelToman/239b8076db1b80606d8f87ff84e9a00e for a full test report.

------------------------------- Summary --------------------------------
Number of FAILED tests 0
Number of WRONG tests 1
Number of CORRECT tests 4131
Total number of tests 4132

------------------------------- Errors ---------------------------------
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/tmp/vsc47063/easybuild/build/CP2K/2025.2/foss-2025a-CUDA-12.8.0/cp2k-2025.2/exe/Linux-x86-64-foss-cuda/TEST-2025-11-04_19-46-25/QS/regtest-ri-rpa-exchange/RPA_AXK_H2O_hfx.inp.out
Spec: {'matcher': 'M011', 'tol': 4e-07, 'ref': -17.12200174834252}
Could not parse result as float: '**************************'.

My first run on litleo passed with all tests as correct, but without the report to this PR.

pavelToman · 2025-11-05T11:19:38Z

Test report by @pavelToman
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3983
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in total)
node4308.litleo.os - Linux RHEL 9.6, x86_64, AMD EPYC 9454P 48-Core Processor, 1 x NVIDIA NVIDIA H100 NVL, 580.95.05, Python 3.9.21
See https://gist.github.com/pavelToman/0b0edf6db638c85b90348d56989c5a7c for a full test report.

Same error as before: Could not parse result as float: '**************************'.

pavelToman · 2025-11-05T15:19:52Z

I am not sure what is going on in this wrong test, but as soon as I run it from my file for cp2k-CUDA, which is the same as in this PR, all tests pass on litleo:
https://gist.github.com/pavelToman/4495575d98cd977d42d07545e95b0315

pavelToman · 2025-11-05T16:17:45Z

Test report by @pavelToman
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3983
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in total)
node3906.accelgor.os - Linux RHEL 9.6, x86_64, AMD EPYC 7413 24-Core Processor, 1 x NVIDIA NVIDIA A100-SXM4-80GB, 580.95.05, Python 3.9.21
See https://gist.github.com/pavelToman/36dc12e9cd2f7eefa1de08d489f2b92a for a full test report.

pavelToman · 2025-11-05T19:12:14Z

Test report by @pavelToman
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3983
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node4008.donphan.os - Linux RHEL 9.6, x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz, 1 x NVIDIA NVIDIA A2, 580.95.05, Python 3.9.21
See https://gist.github.com/pavelToman/80665f535a80d68e36baf1993fc4bd3a for a full test report.

adding easyconfigs: CP2K-2025.2-foss-2025a-CUDA-12.8.0.eb

45ef15f

pavelToman added the update label Nov 4, 2025

pavelToman marked this pull request as draft November 4, 2025 15:45

This was referenced Nov 4, 2025

Update CP2K easyblock for CUDA version easybuilders/easybuild-easyblocks#3983

Open

CP2K vscentrum/vsc-software-stack#297

Open

Thyre added the 2025a issues & PRs related to 2025a common toolchains label Nov 4, 2025

pavelToman marked this pull request as ready for review November 5, 2025 16:01

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

{chem}[foss/2025a] CP2K v2025.2 w/ CUDA 12.8.0#24454
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Updated software CP2K-2025.2-foss-2025a-CUDA-12.8.0.eb

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Updated software `CP2K-2025.2-foss-2025a-CUDA-12.8.0.eb`

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