{phys}[intel/2023a] Siesta 5.0.1

[steenlysgaard]

Easyconfig file for Siesta 5.0.1 with the intel toolchain.

Based on the work here: #20910

It runs the tests but does not verify the results (as described here: https://docs.siesta-project.org/projects/siesta/en/latest/installation/build-manually.html#tests). If I enable the verification, some tests fail with tiny errors on some values. That's probably to be expected since, as far as I can see, the test references were obtained with GNU compilers.

[Micket]

triggering the PR bot

[github-actions]

Updated software Siesta-5.0.1-intel-2023a.eb

Diff against Siesta-4.1.5-intel-2022a.eb

easybuild/easyconfigs/s/Siesta/Siesta-4.1.5-intel-2022a.eb

diff --git a/easybuild/easyconfigs/s/Siesta/Siesta-4.1.5-intel-2022a.eb b/easybuild/easyconfigs/s/Siesta/Siesta-5.0.1-intel-2023a.eb
index 0b26954210..653517cb3d 100644
--- a/easybuild/easyconfigs/s/Siesta/Siesta-4.1.5-intel-2022a.eb
+++ b/easybuild/easyconfigs/s/Siesta/Siesta-5.0.1-intel-2023a.eb
@@ -1,26 +1,42 @@
+easyblock = 'CMakeMake'
+
 name = 'Siesta'
-version = '4.1.5'
+version = '5.0.1'
 
 homepage = 'http://departments.icmab.es/leem/siesta'
 description = """SIESTA is both a method and its computer program implementation, to perform efficient electronic
  structure calculations and ab initio molecular dynamics simulations of molecules and solids."""
 
-toolchain = {'name': 'intel', 'version': '2022a'}
+toolchain = {'name': 'intel', 'version': '2023a'}
 toolchainopts = {'usempi': True, 'precise': True}
 
-source_urls = ['https://gitlab.com/siesta-project/siesta/-/releases/v%(version)s/downloads']
-sources = [SOURCELOWER_TAR_GZ]
-checksums = ['518df31aa6213af5e24cc73abb537b2c89a925b487171f5339d743d0c7140b3f']
+source_urls = ['https://gitlab.com/siesta-project/siesta/-/releases/%(version)s/downloads']
+sources = ['siesta-5.0.1.tar.gz']
+checksums = [
+    {'siesta-5.0.1.tar.gz': '1933cde879d921577a5e854c459531951d0afc9fd193f086a04457e9022ba9a0'},
+]
+
+builddependencies = [
+    ('CMake', '3.26.3'),
+]
 
 dependencies = [
-    ('netCDF-Fortran', '4.6.0'),
-    ('METIS', '5.1.0'),
-    ('ELPA', '2021.11.001'),
+    ('zlib', '1.2.13'),
+    ('netCDF-Fortran', '4.6.1'),
+    ('HDF5', '1.14.0'),
+    ('ELPA', '2023.05.001'),
+    ('libxc', '6.2.2'),
 ]
 
-# transiesta is now siesta --electrode
-with_transiesta = False
+configopts = '-DSIESTA_WITH_MPI=ON -DLAPACK_LIBRARY="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core" '
+configopts += '-DSCALAPACK_LIBRARY="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 '
+configopts += ' -lmkl_sequential -lmkl_core" -DSIESTA_WITH_FFTW=ON'
+
+sanity_check_paths = {
+    'files': ["bin/siesta", "bin/mpi_driver", "bin/tbtrans", "bin/s-dftd3", "lib64/libsiesta.a"],
+    'dirs': [],
+}
 
-runtest = 'check'
+runtest = True
 
 moduleclass = 'phys'

Diff against Siesta-4.1.5-foss-2022a.eb

easybuild/easyconfigs/s/Siesta/Siesta-4.1.5-foss-2022a.eb

diff --git a/easybuild/easyconfigs/s/Siesta/Siesta-4.1.5-foss-2022a.eb b/easybuild/easyconfigs/s/Siesta/Siesta-5.0.1-intel-2023a.eb
index 00cced1d88..653517cb3d 100644
--- a/easybuild/easyconfigs/s/Siesta/Siesta-4.1.5-foss-2022a.eb
+++ b/easybuild/easyconfigs/s/Siesta/Siesta-5.0.1-intel-2023a.eb
@@ -1,26 +1,42 @@
+easyblock = 'CMakeMake'
+
 name = 'Siesta'
-version = '4.1.5'
+version = '5.0.1'
 
 homepage = 'http://departments.icmab.es/leem/siesta'
 description = """SIESTA is both a method and its computer program implementation, to perform efficient electronic
  structure calculations and ab initio molecular dynamics simulations of molecules and solids."""
 
-toolchain = {'name': 'foss', 'version': '2022a'}
+toolchain = {'name': 'intel', 'version': '2023a'}
 toolchainopts = {'usempi': True, 'precise': True}
 
-source_urls = ['https://gitlab.com/siesta-project/siesta/-/releases/v%(version)s/downloads']
-sources = [SOURCELOWER_TAR_GZ]
-checksums = ['518df31aa6213af5e24cc73abb537b2c89a925b487171f5339d743d0c7140b3f']
+source_urls = ['https://gitlab.com/siesta-project/siesta/-/releases/%(version)s/downloads']
+sources = ['siesta-5.0.1.tar.gz']
+checksums = [
+    {'siesta-5.0.1.tar.gz': '1933cde879d921577a5e854c459531951d0afc9fd193f086a04457e9022ba9a0'},
+]
+
+builddependencies = [
+    ('CMake', '3.26.3'),
+]
 
 dependencies = [
-    ('netCDF-Fortran', '4.6.0'),
-    ('METIS', '5.1.0'),
-    ('ELPA', '2021.11.001'),
+    ('zlib', '1.2.13'),
+    ('netCDF-Fortran', '4.6.1'),
+    ('HDF5', '1.14.0'),
+    ('ELPA', '2023.05.001'),
+    ('libxc', '6.2.2'),
 ]
 
-# transiesta is now siesta --electrode
-with_transiesta = False
+configopts = '-DSIESTA_WITH_MPI=ON -DLAPACK_LIBRARY="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core" '
+configopts += '-DSCALAPACK_LIBRARY="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 '
+configopts += ' -lmkl_sequential -lmkl_core" -DSIESTA_WITH_FFTW=ON'
+
+sanity_check_paths = {
+    'files': ["bin/siesta", "bin/mpi_driver", "bin/tbtrans", "bin/s-dftd3", "lib64/libsiesta.a"],
+    'dirs': [],
+}
 
-runtest = 'check'
+runtest = True
 
 moduleclass = 'phys'

Diff against Siesta-4.1.5-foss-2021b.eb

easybuild/easyconfigs/s/Siesta/Siesta-4.1.5-foss-2021b.eb

diff --git a/easybuild/easyconfigs/s/Siesta/Siesta-4.1.5-foss-2021b.eb b/easybuild/easyconfigs/s/Siesta/Siesta-5.0.1-intel-2023a.eb
index 8a77ca696c..653517cb3d 100644
--- a/easybuild/easyconfigs/s/Siesta/Siesta-4.1.5-foss-2021b.eb
+++ b/easybuild/easyconfigs/s/Siesta/Siesta-5.0.1-intel-2023a.eb
@@ -1,26 +1,42 @@
+easyblock = 'CMakeMake'
+
 name = 'Siesta'
-version = '4.1.5'
+version = '5.0.1'
 
 homepage = 'http://departments.icmab.es/leem/siesta'
 description = """SIESTA is both a method and its computer program implementation, to perform efficient electronic
  structure calculations and ab initio molecular dynamics simulations of molecules and solids."""
 
-toolchain = {'name': 'foss', 'version': '2021b'}
+toolchain = {'name': 'intel', 'version': '2023a'}
 toolchainopts = {'usempi': True, 'precise': True}
 
-source_urls = ['https://gitlab.com/siesta-project/siesta/-/releases/v%(version)s/downloads']
-sources = [SOURCELOWER_TAR_GZ]
-checksums = ['518df31aa6213af5e24cc73abb537b2c89a925b487171f5339d743d0c7140b3f']
+source_urls = ['https://gitlab.com/siesta-project/siesta/-/releases/%(version)s/downloads']
+sources = ['siesta-5.0.1.tar.gz']
+checksums = [
+    {'siesta-5.0.1.tar.gz': '1933cde879d921577a5e854c459531951d0afc9fd193f086a04457e9022ba9a0'},
+]
+
+builddependencies = [
+    ('CMake', '3.26.3'),
+]
 
 dependencies = [
-    ('netCDF-Fortran', '4.5.3'),
-    ('METIS', '5.1.0'),
-    ('ELPA', '2021.05.001'),
+    ('zlib', '1.2.13'),
+    ('netCDF-Fortran', '4.6.1'),
+    ('HDF5', '1.14.0'),
+    ('ELPA', '2023.05.001'),
+    ('libxc', '6.2.2'),
 ]
 
-# transiesta is now siesta --electrode
-with_transiesta = False
+configopts = '-DSIESTA_WITH_MPI=ON -DLAPACK_LIBRARY="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core" '
+configopts += '-DSCALAPACK_LIBRARY="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 '
+configopts += ' -lmkl_sequential -lmkl_core" -DSIESTA_WITH_FFTW=ON'
+
+sanity_check_paths = {
+    'files': ["bin/siesta", "bin/mpi_driver", "bin/tbtrans", "bin/s-dftd3", "lib64/libsiesta.a"],
+    'dirs': [],
+}
 
-runtest = 'check'
+runtest = True
 
 moduleclass = 'phys'

[Micket]

lgtm

[Micket]

@boegelbot please test @ jsc-zen3

[boegelbot]

@Micket: 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=21605 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_21605 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 5614

Test results coming soon (I hope)...

- notification for comment with ID 2618638953 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]

Test report by @boegelbot
FAILED
Build succeeded for 0 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/cecd46cd26c0ac8fb5856fec2db8053a for a full test report.