{chem}[intel/2023a] OpenMolcas v24.10 #22229

branfosj · 2025-01-29T08:58:40Z

(created using eb --new-pr)

I was seeing minor numerical test failures on approx 10 tests when running without 'optarch': False on icelake.

github-actions · 2025-01-29T08:59:10Z

Updated software `OpenMolcas-24.10-intel-2023a.eb`

Diff against OpenMolcas-23.06-intel-2023a.eb

easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-23.06-intel-2023a.eb

diff --git a/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-23.06-intel-2023a.eb b/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-24.10-intel-2023a.eb
index fea8d5f3c3..4743b8cb70 100644
--- a/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-23.06-intel-2023a.eb
+++ b/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-24.10-intel-2023a.eb
@@ -1,23 +1,20 @@
 easyblock = 'CMakeMake'
 
 name = 'OpenMolcas'
-version = '23.06'
+version = '24.10'
 
 homepage = "https://gitlab.com/Molcas/OpenMolcas"
 description = "OpenMolcas is a quantum chemistry software package."
 
 toolchain = {'name': 'intel', 'version': '2023a'}
-toolchainopts = {'usempi': True}
+toolchainopts = {'usempi': True, 'optarch': False}  # optarch required to pass all tests
 
 source_urls = ['https://gitlab.com/Molcas/OpenMolcas/-/archive/v%(version)s/']
 sources = ["%(name)s-v%(version)s.tar.gz"]
-patches = ['%(name)s-%(version)s_mcpdft_deps.patch']
+patches = ['%(name)s-23.06_mcpdft_deps.patch']
 checksums = [
-    # OpenMolcas-v23.06.tar.gz
-    ('fe0299ed39af6e84f249f91452c411f9845c9ae4a0ce78641c867dea8056f280',
-     'c3c8f31c22e028e1ac3bd8fb405cea83e8a6fcf21f00e71e81a92941cb026415'),
-    # OpenMolcas-23.06_mcpdft_deps.patch
-    'a798ec6f93a19539aa2211a978da461d4ecd31c5521b9dab6f2a9b1c2fa65f0e',
+    {'OpenMolcas-v24.10.tar.gz': 'c77e31b3604157743e718b12dc130dcb2b0ddcac65e0b99dbb1745fde18832d2'},
+    {'OpenMolcas-23.06_mcpdft_deps.patch': 'a798ec6f93a19539aa2211a978da461d4ecd31c5521b9dab6f2a9b1c2fa65f0e'},
 ]
 
 builddependencies = [('CMake', '3.26.3')]
@@ -25,8 +22,10 @@ builddependencies = [('CMake', '3.26.3')]
 dependencies = [
     ('Python', '3.11.3'),
     ('Python-bundle-PyPI', '2023.06'),
+    ('lxml', '4.9.2'),
     ('HDF5', '1.14.0'),
     ('GlobalArrays', '5.8.2'),
+    ('libxc', '6.2.2'),
 ]
 
 build_shared_libs = True
@@ -40,9 +39,20 @@ _copts = [
     '-DFDE=ON',
     '-DMPI=ON',
     '-DGA=ON',
+    '-DEXTERNAL_LIBXC=$EBROOTLIBXC',
+    '-DPython_ROOT=$EBROOTPYTHON',
 ]
 configopts = ' '.join(_copts)
 
+pretestopts = 'MOLCAS=%(builddir)s/easybuild_obj '
+pretestopts += 'MOLCAS_DRIVER=%(builddir)s/easybuild_obj/pymolcas '
+pretestopts += 'MOLCAS_SOURCE=%(builddir)s/easybuild_obj '
+pretestopts += 'PATH=%(builddir)s/easybuild_obj:$PATH '
+test_cmd = 'pymolcas verify'
+
+fix_python_shebang_for = ['pymolcas', 'Tools/AugerOca/*.py', 'Tools/AugerOca/auger_oca/*.py', 'Tools/mort/mort.py',
+                          'Tools/dynamixtools/dynamixtools.py']
+
 modextrapaths = {'PATH': ''}
 modextravars = {
     'MOLCAS': '%(installdir)s',
@@ -50,7 +60,7 @@ modextravars = {
     'MOLCAS_SOURCE': '%(installdir)s',
 }
 
-sanity_check_commands = ['cd %(builddir)s/easybuild_obj; ./pymolcas verify']
+sanity_check_commands = ['pymolcas --help']
 
 sanity_check_paths = {
     'files': ['bin/dynamix.exe', 'bin/mpprop.exe', 'lib/libmolcas.%s' % SHLIB_EXT,

Diff against OpenMolcas-21.06-iomkl-2021a.eb

easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-21.06-iomkl-2021a.eb

diff --git a/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-21.06-iomkl-2021a.eb b/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-24.10-intel-2023a.eb
index 2de233814b..4743b8cb70 100644
--- a/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-21.06-iomkl-2021a.eb
+++ b/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-24.10-intel-2023a.eb
@@ -1,46 +1,71 @@
 easyblock = 'CMakeMake'
 
 name = 'OpenMolcas'
-version = '21.06'
+version = '24.10'
 
-homepage = 'https://gitlab.com/Molcas/OpenMolcas'
-description = "OpenMolcas is a quantum chemistry software package"
+homepage = "https://gitlab.com/Molcas/OpenMolcas"
+description = "OpenMolcas is a quantum chemistry software package."
 
-toolchain = {'name': 'iomkl', 'version': '2021a'}
-toolchainopts = {'usempi': True}
+toolchain = {'name': 'intel', 'version': '2023a'}
+toolchainopts = {'usempi': True, 'optarch': False}  # optarch required to pass all tests
 
-source_urls = ['https://gitlab.com/Molcas/%(name)s/-/archive/v%(version)s/']
-sources = ['%(name)s-v%(version)s.tar.gz']
-patches = ['%(name)s-21.06_mcpdft_deps.patch']
+source_urls = ['https://gitlab.com/Molcas/OpenMolcas/-/archive/v%(version)s/']
+sources = ["%(name)s-v%(version)s.tar.gz"]
+patches = ['%(name)s-23.06_mcpdft_deps.patch']
 checksums = [
-    '54cf989c1e0fcb7e8927f0c64fe356b300bf3537e4868356eea47105a8a06e3a',  # %(name)s-v21.06.tar.gz
-    '708763e060aa0174bbe9c0cc336b509fbf492066465908dd919452836a7a793a',  # %(name)s-21.06_mcpdft_deps.patch
+    {'OpenMolcas-v24.10.tar.gz': 'c77e31b3604157743e718b12dc130dcb2b0ddcac65e0b99dbb1745fde18832d2'},
+    {'OpenMolcas-23.06_mcpdft_deps.patch': 'a798ec6f93a19539aa2211a978da461d4ecd31c5521b9dab6f2a9b1c2fa65f0e'},
 ]
 
-builddependencies = [
-    ('CMake', '3.20.1'),
-]
+builddependencies = [('CMake', '3.26.3')]
+
 dependencies = [
-    ('GlobalArrays', '5.8'),
-    ('HDF5', '1.10.7'),
-    ('Python', '3.9.5'),
+    ('Python', '3.11.3'),
+    ('Python-bundle-PyPI', '2023.06'),
+    ('lxml', '4.9.2'),
+    ('HDF5', '1.14.0'),
+    ('GlobalArrays', '5.8.2'),
+    ('libxc', '6.2.2'),
 ]
 
+build_shared_libs = True
+
 preconfigopts = 'GAROOT=$EBROOTGLOBALARRAYS'
-configopts = "-DLINALG=MKL -DMKLROOT=$MKLROOT -DMPI=ON -DOPENMP=ON -DGA=ON -DBUILD_SHARED_LIBS=ON -DTOOLS=ON -DFDE=ON"
+_copts = [
+    '-DLINALG=MKL',
+    '-DMKLROOT=$MKLROOT',
+    '-DOPENMP=ON',
+    '-DTOOLS=ON',
+    '-DFDE=ON',
+    '-DMPI=ON',
+    '-DGA=ON',
+    '-DEXTERNAL_LIBXC=$EBROOTLIBXC',
+    '-DPython_ROOT=$EBROOTPYTHON',
+]
+configopts = ' '.join(_copts)
 
+pretestopts = 'MOLCAS=%(builddir)s/easybuild_obj '
+pretestopts += 'MOLCAS_DRIVER=%(builddir)s/easybuild_obj/pymolcas '
+pretestopts += 'MOLCAS_SOURCE=%(builddir)s/easybuild_obj '
+pretestopts += 'PATH=%(builddir)s/easybuild_obj:$PATH '
+test_cmd = 'pymolcas verify'
 
-sanity_check_paths = {
-    'files': ['bin/dynamix.exe', 'bin/mpprop.exe', 'lib/libmolcas.so', 'sbin/help_basis', 'pymolcas'],
-    'dirs': ['data/', 'basis_library/'],
-}
+fix_python_shebang_for = ['pymolcas', 'Tools/AugerOca/*.py', 'Tools/AugerOca/auger_oca/*.py', 'Tools/mort/mort.py',
+                          'Tools/dynamixtools/dynamixtools.py']
 
 modextrapaths = {'PATH': ''}
-
 modextravars = {
     'MOLCAS': '%(installdir)s',
     'MOLCAS_DRIVER': '%(installdir)s/pymolcas',
     'MOLCAS_SOURCE': '%(installdir)s',
 }
 
+sanity_check_commands = ['pymolcas --help']
+
+sanity_check_paths = {
+    'files': ['bin/dynamix.exe', 'bin/mpprop.exe', 'lib/libmolcas.%s' % SHLIB_EXT,
+              'sbin/help_basis', 'pymolcas'],
+    'dirs': ['data/', 'basis_library/'],
+}
+
 moduleclass = 'chem'

Diff against OpenMolcas-22.10-intel-2022a.eb

easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-22.10-intel-2022a.eb

diff --git a/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-22.10-intel-2022a.eb b/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-24.10-intel-2023a.eb
index 58cdb96d1a..4743b8cb70 100644
--- a/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-22.10-intel-2022a.eb
+++ b/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-24.10-intel-2023a.eb
@@ -1,28 +1,31 @@
 easyblock = 'CMakeMake'
 
 name = 'OpenMolcas'
-version = '22.10'
+version = '24.10'
 
 homepage = "https://gitlab.com/Molcas/OpenMolcas"
 description = "OpenMolcas is a quantum chemistry software package."
 
-toolchain = {'name': 'intel', 'version': '2022a'}
-toolchainopts = {'usempi': True}
+toolchain = {'name': 'intel', 'version': '2023a'}
+toolchainopts = {'usempi': True, 'optarch': False}  # optarch required to pass all tests
 
 source_urls = ['https://gitlab.com/Molcas/OpenMolcas/-/archive/v%(version)s/']
-sources = ["OpenMolcas-v%(version)s.tar.gz"]
-patches = ['OpenMolcas-21.06_mcpdft_deps.patch']
+sources = ["%(name)s-v%(version)s.tar.gz"]
+patches = ['%(name)s-23.06_mcpdft_deps.patch']
 checksums = [
-    {'OpenMolcas-v22.10.tar.gz': 'd1d3d6c9bd69486c36f5285a51ac18e75c03540c5b33751855e94abc764d9658'},
-    {'OpenMolcas-21.06_mcpdft_deps.patch': '708763e060aa0174bbe9c0cc336b509fbf492066465908dd919452836a7a793a'},
+    {'OpenMolcas-v24.10.tar.gz': 'c77e31b3604157743e718b12dc130dcb2b0ddcac65e0b99dbb1745fde18832d2'},
+    {'OpenMolcas-23.06_mcpdft_deps.patch': 'a798ec6f93a19539aa2211a978da461d4ecd31c5521b9dab6f2a9b1c2fa65f0e'},
 ]
 
-builddependencies = [('CMake', '3.23.1')]
+builddependencies = [('CMake', '3.26.3')]
 
 dependencies = [
-    ('Python', '3.10.4'),
-    ('HDF5', '1.12.2'),
-    ('GlobalArrays', '5.8.1'),
+    ('Python', '3.11.3'),
+    ('Python-bundle-PyPI', '2023.06'),
+    ('lxml', '4.9.2'),
+    ('HDF5', '1.14.0'),
+    ('GlobalArrays', '5.8.2'),
+    ('libxc', '6.2.2'),
 ]
 
 build_shared_libs = True
@@ -36,9 +39,20 @@ _copts = [
     '-DFDE=ON',
     '-DMPI=ON',
     '-DGA=ON',
+    '-DEXTERNAL_LIBXC=$EBROOTLIBXC',
+    '-DPython_ROOT=$EBROOTPYTHON',
 ]
 configopts = ' '.join(_copts)
 
+pretestopts = 'MOLCAS=%(builddir)s/easybuild_obj '
+pretestopts += 'MOLCAS_DRIVER=%(builddir)s/easybuild_obj/pymolcas '
+pretestopts += 'MOLCAS_SOURCE=%(builddir)s/easybuild_obj '
+pretestopts += 'PATH=%(builddir)s/easybuild_obj:$PATH '
+test_cmd = 'pymolcas verify'
+
+fix_python_shebang_for = ['pymolcas', 'Tools/AugerOca/*.py', 'Tools/AugerOca/auger_oca/*.py', 'Tools/mort/mort.py',
+                          'Tools/dynamixtools/dynamixtools.py']
+
 modextrapaths = {'PATH': ''}
 modextravars = {
     'MOLCAS': '%(installdir)s',
@@ -46,7 +60,7 @@ modextravars = {
     'MOLCAS_SOURCE': '%(installdir)s',
 }
 
-sanity_check_commands = ['cd %(builddir)s/easybuild_obj; ./pymolcas verify']
+sanity_check_commands = ['pymolcas --help']
 
 sanity_check_paths = {
     'files': ['bin/dynamix.exe', 'bin/mpprop.exe', 'lib/libmolcas.%s' % SHLIB_EXT,

branfosj · 2025-01-29T15:36:12Z

@boegelbot please test @ jsc-zen3

boegelbot · 2025-01-29T15:40:08Z

@branfosj: 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=22229 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_22229 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 5637

Test results coming soon (I hope)...

- notification for comment with ID 2621990007 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 · 2025-01-29T17:47:17Z

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 9.5, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/baa0e0df4d6daed914ba31de73485e2b for a full test report.

branfosj · 2025-01-29T19:28:38Z

Test report by @branfosj
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
bear-pg0105u03a - Linux RHEL 8.10, x86_64, Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz (icelake), Python 3.6.8
See https://gist.github.com/branfosj/d7537236d0703690443dc382a14c2da3 for a full test report.

adding easyconfigs: OpenMolcas-24.10-intel-2023a.eb

8e4ebde

branfosj added the update label Jan 29, 2025

branfosj mentioned this pull request Jan 29, 2025

run the tests in the test step for OpenMolcas #22230

Open

correct python

00fba5d

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{chem}[intel/2023a] OpenMolcas v24.10 #22229

{chem}[intel/2023a] OpenMolcas v24.10 #22229

branfosj commented Jan 29, 2025 •

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branfosj commented Jan 29, 2025

{chem}[intel/2023a] OpenMolcas v24.10 #22229

Are you sure you want to change the base?

{chem}[intel/2023a] OpenMolcas v24.10 #22229

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branfosj commented Jan 29, 2025 • edited Loading

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Updated software OpenMolcas-24.10-intel-2023a.eb

branfosj commented Jan 29, 2025

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Updated software `OpenMolcas-24.10-intel-2023a.eb`