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{chem}[iomkl/2023a] QCMaquis v4.0.0#23980

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boegel merged 1 commit intoeasybuilders:developfrom
pavelToman:20250923165334_new_pr_QCMaquis400
Sep 23, 2025
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{chem}[iomkl/2023a] QCMaquis v4.0.0#23980
boegel merged 1 commit intoeasybuilders:developfrom
pavelToman:20250923165334_new_pr_QCMaquis400

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@pavelToman
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@pavelToman pavelToman commented Sep 23, 2025

(created using eb --new-pr)
resolves vscentrum/vsc-software-stack#563

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Updated software QCMaquis-4.0.0-iomkl-2023a.eb

Diff against QCMaquis-3.1.4-iomkl-2023a.eb

easybuild/easyconfigs/q/QCMaquis/QCMaquis-3.1.4-iomkl-2023a.eb

diff --git a/easybuild/easyconfigs/q/QCMaquis/QCMaquis-3.1.4-iomkl-2023a.eb b/easybuild/easyconfigs/q/QCMaquis/QCMaquis-4.0.0-iomkl-2023a.eb
index b24943be06..0b337e91ce 100644
--- a/easybuild/easyconfigs/q/QCMaquis/QCMaquis-3.1.4-iomkl-2023a.eb
+++ b/easybuild/easyconfigs/q/QCMaquis/QCMaquis-4.0.0-iomkl-2023a.eb
@@ -1,21 +1,22 @@
 easyblock = 'CMakeMake'
 
 name = 'QCMaquis'
-version = '3.1.4'
+version = '4.0.0'
 
 homepage = "https://github.com/qcscine/qcmaquis"
-description = """QCMaquis is written in C++ (C++14 standard) and parallelizes the computationally heavy steps of
+description = """QCMaquis parallelizes the computationally heavy steps of
 a DMRG simulation with shared-memory parallelism (OpenMP)."""
 
 toolchain = {'name': 'iomkl', 'version': '2023a'}
-# disable optarch and use strict to pass tests
-toolchainopts = {'openmp': True, 'optarch': False, 'strict': True}
 
 source_urls = ['https://github.com/qcscine/qcmaquis/archive']
-sources = [{'download_filename': 'release-%(version)s.tar.gz', 'filename': SOURCE_TAR_GZ}]
-checksums = ['98eaa0a057a8f056ebeab8427c8b59efaf2d71667a2d71491b900adbe0d29341']
+sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCE_TAR_GZ}]
+checksums = ['47278e6af537cbd244d6284f7f5164b8169d8d76c0e150aca4774571dde5cda3']
 
-builddependencies = [('CMake', '3.26.3')]
+builddependencies = [
+    ('CMake', '3.26.3'),
+    ('Eigen', '3.4.0'),
+]
 
 dependencies = [
     ('HDF5', '1.14.0', '-serial'),
@@ -23,21 +24,16 @@ dependencies = [
     ('Boost', '1.82.0'),
 ]
 
-start_dir = 'dmrg'
-
 # preprocess fortran sources by -fpp
 configopts = '-DBUILD_OPENMOLCAS_INTERFACE=ON -DCMAKE_Fortran_FLAGS="$FFLAGS -fpp" -DQCMAQUIS_TESTS=ON'
 
-# fix build of test_wigner
-prebuildopts = "sed -i '14i#include <array>' %(start_dir)s/tests/test_wigner.cpp && "
-
 runtest = True
 
 sanity_check_paths = {
-    'files': ['bin/dmrgIPI', 'include/maquis_dmrg.h', 'lib/libmaquis_dmrg.%s' % SHLIB_EXT],
-    'dirs': ['include', 'share/qcmaquis'],
+    'files': ['bin/dmrg_meas', 'include/maquis_dmrg.h', 'lib/libmaquis_dmrg.%s' % SHLIB_EXT],
+    'dirs': ['include', 'share/%(namelower)s'],
 }
 
-sanity_check_commands = ['dmrgIPI --help']
+sanity_check_commands = ['dmrg_meas --help']
 
 moduleclass = 'chem'

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@boegelbot please test @ jsc-zen3

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@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=23980 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23980 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 8040

Test results coming soon (I hope)...

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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).

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Test report by @pavelToman
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node4002.donphan.os - Linux RHEL 9.6, x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz, 1 x NVIDIA NVIDIA A2, 580.82.07, Python 3.9.21
See https://gist.github.com/pavelToman/e00cfb259f2a92d0fd62adc640155580 for a full test report.

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Test report by @boegelbot
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/b68a230774e44c8e234ef70566421bc1 for a full test report.

@boegel boegel added this to the next release (5.1.2) milestone Sep 23, 2025
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lgtm

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boegel commented Sep 23, 2025

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node3522.doduo.os - Linux RHEL 9.6, x86_64, AMD EPYC 7552 48-Core Processor (zen2), Python 3.9.21
See https://gist.github.com/boegel/ef0167d80dd31e4b251a35f38f24f0e7 for a full test report.

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boegel commented Sep 23, 2025

Going in, thanks @pavelToman!

@boegel boegel merged commit 8e3653a into easybuilders:develop Sep 23, 2025
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