{phys}[foss/2023a] Siesta v5.2.2 by migueldiascosta · Pull Request #22292 · easybuilders/easybuild-easyconfigs

migueldiascosta · 2025-02-11T21:24:08Z

(created using eb --new-pr)

note that the new CMake build procedure is automatically downloading and building some dependencies

-- | fetching from https://gitlab.com/siesta-project/libraries/libfdf
-- | fetching from https://gitlab.com/siesta-project/libraries/xmlf90
-- | fetching from https://gitlab.com/siesta-project/libraries/libpsml
-- | fetching from https://gitlab.com/siesta-project/libraries/libgridxc
-- | fetching from https://github.com/dftd3/simple-dftd3
-- | | fetching from https://github.com/grimme-lab/mctc-lib
-- | | fetching from https://github.com/toml-f/toml-f
-- | | | fetching from https://github.com/fortran-lang/test-drive
-- ... Fetching ELSI sources from Git repository

and the fetched ELSI includes

-- Enabling internal ELPA-2020.05.001
-- Enabling internal libOMM
-- Enabling internal NTPoly

most or all of which we probably want to change to easyconfig dependencies (EDIT: done)

github-actions · 2025-02-11T21:24:41Z

Updated software `flook-0.8.4-GCC-12.3.0.eb`

Diff against flook-0.8.1-GCC-11.3.0.eb

easybuild/easyconfigs/f/flook/flook-0.8.1-GCC-11.3.0.eb

diff --git a/easybuild/easyconfigs/f/flook/flook-0.8.1-GCC-11.3.0.eb b/easybuild/easyconfigs/f/flook/flook-0.8.4-GCC-12.3.0.eb
index bf12e82517..2ee369c742 100644
--- a/easybuild/easyconfigs/f/flook/flook-0.8.1-GCC-11.3.0.eb
+++ b/easybuild/easyconfigs/f/flook/flook-0.8.4-GCC-12.3.0.eb
@@ -1,23 +1,23 @@
 name = 'flook'
-version = '0.8.1'
+version = '0.8.4'
 
 homepage = 'https://github.com/ElectronicStructureLibrary/flook'
 description = """The fortran-Lua-hook library."""
 
-toolchain = {'name': 'GCC', 'version': '11.3.0'}
+toolchain = {'name': 'GCC', 'version': '12.3.0'}
 
 source_urls = ['https://github.com/ElectronicStructureLibrary/flook/archive/']
 sources = ['v%(version)s/flook-%(version)s.tar.gz']
 patches = [
-    ('flook-%(version)s_setup.make', './setup.make'),
-    'flook-%(version)s_flook.pc.in.patch',
+    ('flook-0.8.1_setup.make', './setup.make'),
+    'flook-0.8.4_flook.pc.in.patch',
 ]
 checksums = [
-    {'flook-0.8.1.tar.gz': 'beb15b8cb57b7a2facc7a5094326aaa877fda4fe35f8aabac023232c2e12d97e'},
+    {'flook-0.8.4.tar.gz': '66304756194341157d24467d994312c950d2bd33d4d19d68e81424769a3dbc03'},
     {'flook-0.8.1_setup.make': '6df3f53faa8a8fe61534ded997c5e748d0327c13b18972fbbf49eacbda30d6e0'},
-    {'flook-0.8.1_flook.pc.in.patch': '73ff61d8bc224c32cb285313615a465c0ce0a6b34e22ef5cf08291a27cee8796'},
+    {'flook-0.8.4_flook.pc.in.patch': 'f1be1f5d8c3ad2996a206d21d55318d37c22d929ad6e0861bdb2023d6e27b831'},
 ]
 
-dependencies = [('Lua', '5.4.4')]
+dependencies = [('Lua', '5.4.6')]
 
 moduleclass = 'data'

Diff against flook-0.8.1-intel-compilers-2021.4.0.eb

easybuild/easyconfigs/f/flook/flook-0.8.1-intel-compilers-2021.4.0.eb

diff --git a/easybuild/easyconfigs/f/flook/flook-0.8.1-intel-compilers-2021.4.0.eb b/easybuild/easyconfigs/f/flook/flook-0.8.4-GCC-12.3.0.eb
index bf8b3b0072..2ee369c742 100644
--- a/easybuild/easyconfigs/f/flook/flook-0.8.1-intel-compilers-2021.4.0.eb
+++ b/easybuild/easyconfigs/f/flook/flook-0.8.4-GCC-12.3.0.eb
@@ -1,36 +1,23 @@
-easyblock = 'MakeCp'
-
 name = 'flook'
-version = '0.8.1'
+version = '0.8.4'
 
 homepage = 'https://github.com/ElectronicStructureLibrary/flook'
 description = """The fortran-Lua-hook library."""
 
-toolchain = {'name': 'intel-compilers', 'version': '2021.4.0'}
+toolchain = {'name': 'GCC', 'version': '12.3.0'}
 
 source_urls = ['https://github.com/ElectronicStructureLibrary/flook/archive/']
 sources = ['v%(version)s/flook-%(version)s.tar.gz']
-patches = [('flook-%(version)s_setup.make', './setup.make')]
-checksums = [
-    'beb15b8cb57b7a2facc7a5094326aaa877fda4fe35f8aabac023232c2e12d97e',  # flook-0.8.1.tar.gz
-    '6df3f53faa8a8fe61534ded997c5e748d0327c13b18972fbbf49eacbda30d6e0',  # flook-0.8.1_setup.make
+patches = [
+    ('flook-0.8.1_setup.make', './setup.make'),
+    'flook-0.8.4_flook.pc.in.patch',
 ]
-
-dependencies = [('Lua', '5.4.3')]
-
-parallel = 1
-
-local_comp_flags = 'VENDOR="intel" FFLAGS="$FFLAGS" CFLAGS="$CFLAGS"'
-buildopts = 'liball %s' % local_comp_flags
-
-files_to_copy = [
-    (['libflookall.a', 'libflook.a'], 'lib'),
-    (['flook.mod'], 'include'),
+checksums = [
+    {'flook-0.8.4.tar.gz': '66304756194341157d24467d994312c950d2bd33d4d19d68e81424769a3dbc03'},
+    {'flook-0.8.1_setup.make': '6df3f53faa8a8fe61534ded997c5e748d0327c13b18972fbbf49eacbda30d6e0'},
+    {'flook-0.8.4_flook.pc.in.patch': 'f1be1f5d8c3ad2996a206d21d55318d37c22d929ad6e0861bdb2023d6e27b831'},
 ]
 
-sanity_check_paths = {
-    'files': ['include/flook.mod', 'lib/libflook.a', 'lib/libflookall.a'],
-    'dirs': [],
-}
+dependencies = [('Lua', '5.4.6')]
 
 moduleclass = 'data'

Updated software `libGridXC-2.0.2-gompi-2023a.eb`

Diff against libGridXC-1.1.0-gompi-2022a.eb

easybuild/easyconfigs/l/libGridXC/libGridXC-1.1.0-gompi-2022a.eb

diff --git a/easybuild/easyconfigs/l/libGridXC/libGridXC-1.1.0-gompi-2022a.eb b/easybuild/easyconfigs/l/libGridXC/libGridXC-2.0.2-gompi-2023a.eb
index acb2706721..1553f9312c 100644
--- a/easybuild/easyconfigs/l/libGridXC/libGridXC-1.1.0-gompi-2022a.eb
+++ b/easybuild/easyconfigs/l/libGridXC/libGridXC-2.0.2-gompi-2023a.eb
@@ -1,28 +1,28 @@
 easyblock = 'CMakeMake'
 
 name = 'libGridXC'
-version = '1.1.0'
+version = '2.0.2'
 
 homepage = 'https://gitlab.com/siesta-project/libraries/libgridxc'
 description = """A library to compute the exchange and correlation energy
  and potential in spherical (i.e. atoms) or periodic systems."""
 
-toolchain = {'name': 'gompi', 'version': '2022a'}
+toolchain = {'name': 'gompi', 'version': '2023a'}
 toolchainopts = {'usempi': True, 'opt': True}
 
 source_urls = ['https://gitlab.com/siesta-project/libraries/libgridxc/-/archive/%(version)s']
 sources = [SOURCELOWER_TAR_GZ]
-checksums = ['e7883e57a4db2438ee59437740291c06e0cfe1c8ae1901e4001f32312307e46a']
+checksums = ['ce7e3de5b1232e63bc953a994f549411edb90c22b22f9b7749d8f2a79d3c1a98']
 
 configopts = "-DWITH_MPI=ON -DWITH_LIBXC=ON"
 
 preconfigopts = 'CPATH= '  # gfortran ignores CPATH, but pkgconf also excludes dirs from CPATH
 
-dependencies = [('libxc', '5.2.3')]
+dependencies = [('libxc', '6.2.2')]
 
 builddependencies = [
-    ('CMake', '3.23.1'),
-    ('pkgconf', '1.8.0'),
+    ('CMake', '3.26.3'),
+    ('pkgconf', '1.9.5'),
 ]
 
 sanity_check_paths = {

Diff against libGridXC-0.9.6-iimpi-2021b.eb

easybuild/easyconfigs/l/libGridXC/libGridXC-0.9.6-iimpi-2021b.eb

diff --git a/easybuild/easyconfigs/l/libGridXC/libGridXC-0.9.6-iimpi-2021b.eb b/easybuild/easyconfigs/l/libGridXC/libGridXC-2.0.2-gompi-2023a.eb
index c3ad7973ac..1553f9312c 100644
--- a/easybuild/easyconfigs/l/libGridXC/libGridXC-0.9.6-iimpi-2021b.eb
+++ b/easybuild/easyconfigs/l/libGridXC/libGridXC-2.0.2-gompi-2023a.eb
@@ -1,34 +1,35 @@
-easyblock = 'ConfigureMake'
+easyblock = 'CMakeMake'
 
 name = 'libGridXC'
-version = '0.9.6'
+version = '2.0.2'
 
 homepage = 'https://gitlab.com/siesta-project/libraries/libgridxc'
 description = """A library to compute the exchange and correlation energy
  and potential in spherical (i.e. atoms) or periodic systems."""
 
-toolchain = {'name': 'iimpi', 'version': '2021b'}
+toolchain = {'name': 'gompi', 'version': '2023a'}
 toolchainopts = {'usempi': True, 'opt': True}
 
-source_urls = ['https://gitlab.com/siesta-project/libraries/libgridxc/uploads/e6e4ec1e3ec648a45b3613e724c7be04']
+source_urls = ['https://gitlab.com/siesta-project/libraries/libgridxc/-/archive/%(version)s']
 sources = [SOURCELOWER_TAR_GZ]
-checksums = ['ee513eeb08b631e2efaaea62e73d85b6fbf204da85963be785915802e5497463']
+checksums = ['ce7e3de5b1232e63bc953a994f549411edb90c22b22f9b7749d8f2a79d3c1a98']
 
-local_common_configopts = "--enable-static --enable-shared --enable-multiconfig --with-libxc"
+configopts = "-DWITH_MPI=ON -DWITH_LIBXC=ON"
 
-configopts = [
-    local_common_configopts + " --without-mpi",
-    local_common_configopts + " CC=$MPICC FC=$MPIFC CXX=$MPICXX --with-mpi",
-]
+preconfigopts = 'CPATH= '  # gfortran ignores CPATH, but pkgconf also excludes dirs from CPATH
+
+dependencies = [('libxc', '6.2.2')]
 
-dependencies = [('libxc', '4.3.4')]
+builddependencies = [
+    ('CMake', '3.26.3'),
+    ('pkgconf', '1.9.5'),
+]
 
 sanity_check_paths = {
-    'files':
-        ['include/gridxc_dp%s/gridxc.mod' % x for x in ['', '_mpi']] +
-        [('lib/libgridxc_dp.a', 'lib64/libgridxc_dp.a')] +
-        [('lib/libgridxc_dp_mpi.a', 'lib64/libgridxc_dp_mpi.a')],
-    'dirs': [],
+    'files': ['lib/libgridxc.a'],
+    'dirs': ['include', 'lib/pkgconfig', 'lib/cmake/libgridxc'],
 }
 
+runtest = 'test'
+
 moduleclass = 'phys'

Updated software `libPSML-2.1.0-GCC-12.3.0.eb`

Diff against libPSML-1.1.12-GCC-11.3.0.eb

easybuild/easyconfigs/l/libPSML/libPSML-1.1.12-GCC-11.3.0.eb

diff --git a/easybuild/easyconfigs/l/libPSML/libPSML-1.1.12-GCC-11.3.0.eb b/easybuild/easyconfigs/l/libPSML/libPSML-2.1.0-GCC-12.3.0.eb
index 3b6c72c06b..369111c7d4 100644
--- a/easybuild/easyconfigs/l/libPSML/libPSML-1.1.12-GCC-11.3.0.eb
+++ b/easybuild/easyconfigs/l/libPSML/libPSML-2.1.0-GCC-12.3.0.eb
@@ -1,23 +1,23 @@
 easyblock = 'CMakeMake'
 
 name = 'libPSML'
-version = '1.1.12'
+version = '2.1.0'
 
 homepage = 'https://gitlab.com/siesta-project/libraries/libpsml'
 description = """A library to handle pseudopotentials in PSML format"""
 
-toolchain = {'name': 'GCC', 'version': '11.3.0'}
+toolchain = {'name': 'GCC', 'version': '12.3.0'}
 
 source_urls = ['https://gitlab.com/siesta-project/libraries/libpsml/-/archive/%(version)s']
 sources = [SOURCELOWER_TAR_GZ]
-checksums = ['c61503d5a5de119f970f1bf27aa0ac8059b87e81d1a8013bef1bb7993df44c56']
+checksums = ['2977d4a83c06cb4c1bbe870d192ab1efd335e5bb78ee8f5ac3d51ce2cd2c0c60']
 
 dependencies = [
-    ('xmlf90', '1.5.6'),
+    ('xmlf90', '1.6.3'),
 ]
 
 builddependencies = [
-    ('CMake', '3.23.1'),
+    ('CMake', '3.26.3'),
 ]
 
 sanity_check_paths = {

Diff against libPSML-1.1.7-foss-2017a.eb

easybuild/easyconfigs/l/libPSML/libPSML-1.1.7-foss-2017a.eb

diff --git a/easybuild/easyconfigs/l/libPSML/libPSML-1.1.7-foss-2017a.eb b/easybuild/easyconfigs/l/libPSML/libPSML-2.1.0-GCC-12.3.0.eb
index b3b660d860..369111c7d4 100644
--- a/easybuild/easyconfigs/l/libPSML/libPSML-1.1.7-foss-2017a.eb
+++ b/easybuild/easyconfigs/l/libPSML/libPSML-2.1.0-GCC-12.3.0.eb
@@ -1,25 +1,30 @@
-easyblock = 'ConfigureMake'
+easyblock = 'CMakeMake'
 
 name = 'libPSML'
-version = '1.1.7'
+version = '2.1.0'
 
-homepage = 'https://launchpad.net/libpsml'
-description = """LibPSML provides a Fortran API to parse files in the
- PSeudopotential Markup Language (PSML) format."""
+homepage = 'https://gitlab.com/siesta-project/libraries/libpsml'
+description = """A library to handle pseudopotentials in PSML format"""
 
-toolchain = {'name': 'foss', 'version': '2017a'}
+toolchain = {'name': 'GCC', 'version': '12.3.0'}
 
-source_urls = ['https://launchpad.net/libpsml/trunk/%(version_major_minor)s/+download/']
+source_urls = ['https://gitlab.com/siesta-project/libraries/libpsml/-/archive/%(version)s']
 sources = [SOURCELOWER_TAR_GZ]
-checksums = ['34ceb4e59efb542360aa4910aae088fd700026c8e1d586806b332dac8b1071a0']
+checksums = ['2977d4a83c06cb4c1bbe870d192ab1efd335e5bb78ee8f5ac3d51ce2cd2c0c60']
 
 dependencies = [
-    ('xmlf90', '1.5.3'),
+    ('xmlf90', '1.6.3'),
+]
+
+builddependencies = [
+    ('CMake', '3.26.3'),
 ]
 
 sanity_check_paths = {
-    'files': ['include/m_psml.mod', 'lib/libpsml.a'],
-    'dirs': ['share/org.siesta-project'],
+    'files': ['lib/libpsml.a'],
+    'dirs': ['include', 'lib/pkgconfig', 'lib/cmake/libpsml'],
 }
 
+runtest = 'test'
+
 moduleclass = 'data'

Updated software `libfdf-0.5.1-GCC-12.3.0.eb`

Diff against libfdf-0.5.0-GCC-11.3.0.eb

easybuild/easyconfigs/l/libfdf/libfdf-0.5.0-GCC-11.3.0.eb

diff --git a/easybuild/easyconfigs/l/libfdf/libfdf-0.5.0-GCC-11.3.0.eb b/easybuild/easyconfigs/l/libfdf/libfdf-0.5.1-GCC-12.3.0.eb
index 245b4e41e5..06386c455d 100644
--- a/easybuild/easyconfigs/l/libfdf/libfdf-0.5.0-GCC-11.3.0.eb
+++ b/easybuild/easyconfigs/l/libfdf/libfdf-0.5.1-GCC-12.3.0.eb
@@ -1,19 +1,19 @@
 easyblock = 'CMakeMake'
 
 name = 'libfdf'
-version = '0.5.0'
+version = '0.5.1'
 
 homepage = 'https://gitlab.com/siesta-project/libraries/libfdf'
 description = """LibFDF is the official implementation of the FDF specifications for use in client codes."""
 
-toolchain = {'name': 'GCC', 'version': '11.3.0'}
+toolchain = {'name': 'GCC', 'version': '12.3.0'}
 
 source_urls = ['https://gitlab.com/siesta-project/libraries/libfdf/-/archive/%(version)s']
 sources = [SOURCELOWER_TAR_GZ]
-checksums = ['a8ac07a0d27ec9a96ee0691221cee8a18b5c60aaa001fcdc6858a9bfa0782f5f']
+checksums = ['b53dbd00b6dfca769ade7228502236958864c134081a9b018e49e81f4057efb6']
 
 builddependencies = [
-    ('CMake', '3.23.1'),
+    ('CMake', '3.26.3'),
 ]
 
 sanity_check_paths = {

Diff against libfdf-0.2.2-intel-compilers-2021.4.0-serial.eb

easybuild/easyconfigs/l/libfdf/libfdf-0.2.2-intel-compilers-2021.4.0-serial.eb

diff --git a/easybuild/easyconfigs/l/libfdf/libfdf-0.2.2-intel-compilers-2021.4.0-serial.eb b/easybuild/easyconfigs/l/libfdf/libfdf-0.5.1-GCC-12.3.0.eb
index a09baf53da..06386c455d 100644
--- a/easybuild/easyconfigs/l/libfdf/libfdf-0.2.2-intel-compilers-2021.4.0-serial.eb
+++ b/easybuild/easyconfigs/l/libfdf/libfdf-0.5.1-GCC-12.3.0.eb
@@ -1,21 +1,26 @@
-easyblock = 'ConfigureMake'
+easyblock = 'CMakeMake'
 
 name = 'libfdf'
-version = '0.2.2'
-versionsuffix = '-serial'
-homepage = 'https://launchpad.net/libfdf'
-description = """LibFDF provides a Fortran API to parse files in the
- Flexible Data Format (FDF)."""
+version = '0.5.1'
 
-toolchain = {'name': 'intel-compilers', 'version': '2021.4.0'}
+homepage = 'https://gitlab.com/siesta-project/libraries/libfdf'
+description = """LibFDF is the official implementation of the FDF specifications for use in client codes."""
 
-source_urls = ['https://gitlab.com/siesta-project/libraries/libfdf/uploads/3eed96bf0701f36d49671617167a7771/']
-sources = ['libfdf-%(version)s.tar.gz']
-checksums = ['d7134ca665df94244f5bb35326b9f05aec6002c45cb1049816f33c22acf7dae0']
+toolchain = {'name': 'GCC', 'version': '12.3.0'}
+
+source_urls = ['https://gitlab.com/siesta-project/libraries/libfdf/-/archive/%(version)s']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['b53dbd00b6dfca769ade7228502236958864c134081a9b018e49e81f4057efb6']
+
+builddependencies = [
+    ('CMake', '3.26.3'),
+]
 
 sanity_check_paths = {
-    'files': ['include/fdf.mod', 'lib/libfdf.a'],
-    'dirs': [''],
+    'files': ['lib/libfdf.a'],
+    'dirs': ['include', 'lib/pkgconfig', 'lib/cmake/libfdf'],
 }
 
+runtest = 'test'
+
 moduleclass = 'data'

Updated software `Siesta-5.2.2-foss-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-5.2.2-foss-2023a.eb
index 0b26954210..12fdd113e3 100644
--- a/easybuild/easyconfigs/s/Siesta/Siesta-4.1.5-intel-2022a.eb
+++ b/easybuild/easyconfigs/s/Siesta/Siesta-5.2.2-foss-2023a.eb
@@ -1,26 +1,101 @@
+easyblock = 'CMakeMake'
+
 name = 'Siesta'
-version = '4.1.5'
+version = '5.2.2'
+
+homepage = 'https://siesta-project.org/siesta/About/overview.html'
 
-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."""
+structure calculations and ab initio molecular dynamics simulations of molecules and solids."""
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+toolchainopts = {'usempi': True, 'openmp': True}
+
+source_urls = [
+    'https://gitlab.com/siesta-project/siesta/-/releases/%(version)s/downloads/',
+    'https://github.com/wannier-developers/wannier90/archive/refs/tags/',
+]
 
-toolchain = {'name': 'intel', 'version': '2022a'}
-toolchainopts = {'usempi': True, 'precise': True}
+sources = [
+    'siesta-%(version)s.tar.gz',
+    {'download_filename': 'v3.1.0.tar.gz', 'filename': 'wannier90-3.1.0.tar.gz', 'extract_cmd': "cp %s %(builddir)s"},
+    {'git_config': {'url': 'https://gitlab.com/siesta-project/ecosystem/',
+                    'repo_name': 'elsi_interface',
+                    'commit': '512532a42c5e'},
+     'filename': 'elsi_interface_512532a42c5e.tar.gz',
+     'extract_cmd': "tar xzf %s -C %(builddir)s/siesta-%(version)s/External/ELSI-project"},
+]
 
-source_urls = ['https://gitlab.com/siesta-project/siesta/-/releases/v%(version)s/downloads']
-sources = [SOURCELOWER_TAR_GZ]
-checksums = ['518df31aa6213af5e24cc73abb537b2c89a925b487171f5339d743d0c7140b3f']
+checksums = [
+    '4efc58fd5adb9b8f55234f47d11f89d268524b0d4c003d145d89d803da94a58c',  # siesta-5.2.2.tar.gz
+    '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254',  # wannier90-3.1.0.tar.gz
+    None,  # elsi_interface_512532a42c5e.tar.gz
+]
+
+builddependencies = [
+    ('Bison', '3.8.2'),
+    ('CMake', '3.26.3'),
+    ('Doxygen', '1.9.7'),
+    ('flex', '2.6.4'),
+    ('ruamel.yaml', '0.17.32'),  # for the tests
+    ('test-drive', '0.5.0'),
+]
 
 dependencies = [
-    ('netCDF-Fortran', '4.6.0'),
-    ('METIS', '5.1.0'),
-    ('ELPA', '2021.11.001'),
+    ('PnetCDF', '1.12.3'),
+    ('Simple-DFTD3', '1.2.1'),
+    ('flook', '0.8.4'),
+    ('libreadline', '8.2'),
+    ('libxc', '6.2.2'),
+    ('libfdf', '0.5.1'),
+    ('libGridXC', '2.0.2'),
+    ('libPSML', '2.1.0'),
+    ('netCDF-Fortran', '4.6.1'),
+]
+
+# tests to skip (out of ~300) because of small differences, Siesta developers say it's ok
+local_failing_tests = [
+    'newcomm_mpi_np_1',
+    'pi3_Runs_Singleton',
+    'SpinPolarization-fe_noncol_gga',
+    'SpinOrbit-FePt-X-X',
+    'SpinOrbit-FePt-offsite',
+    'Bands-ge_bands_so',
+    'Bands-ge_bands_so_bpoints',
+    'Bands-ge_bands_so_fatbands',
+    'DensityOfStates-pdos_kp_soc',
+    'Functionals-dftu_soc',
+    'MiscOptions-bulk_bias',
+    'MiscOptions-bulk_bias',
+    # openmp
+    'SpinPolarization-fe_spin_mpi4_omp',
+    'SpinPolarization-fe_spin_directphi_mpi4_omp1',
+    'SpinPolarization-fe_noncol_kp_mpi4_omp1',
+    'SpinPolarization-fe_noncol_sp_mpi4_omp1',
+    'SCFMixing-chargemix_mpi4_omp1',
+    'TDDFT-TDDFT_h2o1_omp1',
 ]
 
-# transiesta is now siesta --electrode
-with_transiesta = False
+# enable OpenMP 
+configopts = "-DSIESTA_WITH_OPENMP=ON "
+
+# enable Flook
+configopts += "-DSIESTA_WITH_FLOOK=ON -DFLOOK_ROOT=$EBROOTFLOOK -DFLOOK_INCLUDE_DIRS=$EBROOTFLOOK/include "
+
+# enable ELSE and PEXSI
+configopts += "-DSIESTA_WITH_ELSI=ON -DSIESTA_WITH_ELSI_PEXSI=ON "
+
+# enable Wannier90 (Siesta patches and builds it itself)
+preconfigopts = "export WANNIER90_PACKAGE=%(builddir)s/wannier90-3.1.0.tar.gz && "
+configopts += "-DSIESTA_WITH_WANNIER90=ON "
+
+# tests
+buildopts = " && export OMP_NUM_THREADS=2 && "
+buildopts += "SIESTA_TESTS_VERIFY=1 ctest --output-on-failure -E '%s'" % '|'.join(local_failing_tests)
 
-runtest = 'check'
+sanity_check_paths = {
+    'files': ['bin/siesta', 'lib/libsiesta.a'],
+    'dirs': ['include', 'share'],
+}
 
 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-5.2.2-foss-2023a.eb
index 00cced1d88..12fdd113e3 100644
--- a/easybuild/easyconfigs/s/Siesta/Siesta-4.1.5-foss-2022a.eb
+++ b/easybuild/easyconfigs/s/Siesta/Siesta-5.2.2-foss-2023a.eb
@@ -1,26 +1,101 @@
+easyblock = 'CMakeMake'
+
 name = 'Siesta'
-version = '4.1.5'
+version = '5.2.2'
+
+homepage = 'https://siesta-project.org/siesta/About/overview.html'
 
-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."""
+structure calculations and ab initio molecular dynamics simulations of molecules and solids."""
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+toolchainopts = {'usempi': True, 'openmp': True}
+
+source_urls = [
+    'https://gitlab.com/siesta-project/siesta/-/releases/%(version)s/downloads/',
+    'https://github.com/wannier-developers/wannier90/archive/refs/tags/',
+]
 
-toolchain = {'name': 'foss', 'version': '2022a'}
-toolchainopts = {'usempi': True, 'precise': True}
+sources = [
+    'siesta-%(version)s.tar.gz',
+    {'download_filename': 'v3.1.0.tar.gz', 'filename': 'wannier90-3.1.0.tar.gz', 'extract_cmd': "cp %s %(builddir)s"},
+    {'git_config': {'url': 'https://gitlab.com/siesta-project/ecosystem/',
+                    'repo_name': 'elsi_interface',
+                    'commit': '512532a42c5e'},
+     'filename': 'elsi_interface_512532a42c5e.tar.gz',
+     'extract_cmd': "tar xzf %s -C %(builddir)s/siesta-%(version)s/External/ELSI-project"},
+]
 
-source_urls = ['https://gitlab.com/siesta-project/siesta/-/releases/v%(version)s/downloads']
-sources = [SOURCELOWER_TAR_GZ]
-checksums = ['518df31aa6213af5e24cc73abb537b2c89a925b487171f5339d743d0c7140b3f']
+checksums = [
+    '4efc58fd5adb9b8f55234f47d11f89d268524b0d4c003d145d89d803da94a58c',  # siesta-5.2.2.tar.gz
+    '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254',  # wannier90-3.1.0.tar.gz
+    None,  # elsi_interface_512532a42c5e.tar.gz
+]
+
+builddependencies = [
+    ('Bison', '3.8.2'),
+    ('CMake', '3.26.3'),
+    ('Doxygen', '1.9.7'),
+    ('flex', '2.6.4'),
+    ('ruamel.yaml', '0.17.32'),  # for the tests
+    ('test-drive', '0.5.0'),
+]
 
 dependencies = [
-    ('netCDF-Fortran', '4.6.0'),
-    ('METIS', '5.1.0'),
-    ('ELPA', '2021.11.001'),
+    ('PnetCDF', '1.12.3'),
+    ('Simple-DFTD3', '1.2.1'),
+    ('flook', '0.8.4'),
+    ('libreadline', '8.2'),
+    ('libxc', '6.2.2'),
+    ('libfdf', '0.5.1'),
+    ('libGridXC', '2.0.2'),
+    ('libPSML', '2.1.0'),
+    ('netCDF-Fortran', '4.6.1'),
+]
+
+# tests to skip (out of ~300) because of small differences, Siesta developers say it's ok
+local_failing_tests = [
+    'newcomm_mpi_np_1',
+    'pi3_Runs_Singleton',
+    'SpinPolarization-fe_noncol_gga',
+    'SpinOrbit-FePt-X-X',
+    'SpinOrbit-FePt-offsite',
+    'Bands-ge_bands_so',
+    'Bands-ge_bands_so_bpoints',
+    'Bands-ge_bands_so_fatbands',
+    'DensityOfStates-pdos_kp_soc',
+    'Functionals-dftu_soc',
+    'MiscOptions-bulk_bias',
+    'MiscOptions-bulk_bias',
+    # openmp
+    'SpinPolarization-fe_spin_mpi4_omp',
+    'SpinPolarization-fe_spin_directphi_mpi4_omp1',
+    'SpinPolarization-fe_noncol_kp_mpi4_omp1',
+    'SpinPolarization-fe_noncol_sp_mpi4_omp1',
+    'SCFMixing-chargemix_mpi4_omp1',
+    'TDDFT-TDDFT_h2o1_omp1',
 ]
 
-# transiesta is now siesta --electrode
-with_transiesta = False
+# enable OpenMP 
+configopts = "-DSIESTA_WITH_OPENMP=ON "
+
+# enable Flook
+configopts += "-DSIESTA_WITH_FLOOK=ON -DFLOOK_ROOT=$EBROOTFLOOK -DFLOOK_INCLUDE_DIRS=$EBROOTFLOOK/include "
+
+# enable ELSE and PEXSI
+configopts += "-DSIESTA_WITH_ELSI=ON -DSIESTA_WITH_ELSI_PEXSI=ON "
+
+# enable Wannier90 (Siesta patches and builds it itself)
+preconfigopts = "export WANNIER90_PACKAGE=%(builddir)s/wannier90-3.1.0.tar.gz && "
+configopts += "-DSIESTA_WITH_WANNIER90=ON "
+
+# tests
+buildopts = " && export OMP_NUM_THREADS=2 && "
+buildopts += "SIESTA_TESTS_VERIFY=1 ctest --output-on-failure -E '%s'" % '|'.join(local_failing_tests)
 
-runtest = 'check'
+sanity_check_paths = {
+    'files': ['bin/siesta', 'lib/libsiesta.a'],
+    'dirs': ['include', 'share'],
+}
 
 moduleclass = 'phys'

Updated software `Simple-DFTD3-1.2.1-gfbf-2023a.eb`

Diff against Simple-DFTD3-0.7.0-foss-2022a.eb

easybuild/easyconfigs/s/Simple-DFTD3/Simple-DFTD3-0.7.0-foss-2022a.eb

diff --git a/easybuild/easyconfigs/s/Simple-DFTD3/Simple-DFTD3-0.7.0-foss-2022a.eb b/easybuild/easyconfigs/s/Simple-DFTD3/Simple-DFTD3-1.2.1-gfbf-2023a.eb
index f2575df869..275e542402 100644
--- a/easybuild/easyconfigs/s/Simple-DFTD3/Simple-DFTD3-0.7.0-foss-2022a.eb
+++ b/easybuild/easyconfigs/s/Simple-DFTD3/Simple-DFTD3-1.2.1-gfbf-2023a.eb
@@ -4,30 +4,30 @@
 easyblock = 'CMakeNinja'
 
 name = 'Simple-DFTD3'
-version = '0.7.0'
+version = '1.2.1'
 
 homepage = 'https://dftd3.readthedocs.io'
 description = """Reimplementation of the D3 dispersion correction. The s-dftd3 project aims to
 provide a user-friendly and uniform interface to the D3 dispersion model and
 for the calculation of DFT-D3 dispersion corrections."""
 
-toolchain = {'name': 'foss', 'version': '2022a'}
-toolchainopts = {'usempi': False, 'openmp': True, 'pic': True}
+toolchain = {'name': 'gfbf', 'version': '2023a'}
+toolchainopts = {'openmp': True, 'pic': True}
 
 github_account = 'dftd3'
 source_urls = [GITHUB_LOWER_SOURCE]
 sources = ['v%(version)s.tar.gz']
-checksums = ['19400a176eb4dcee7b89181a5a5f0033fe6b05c52821e54896a98448761d003a']
+checksums = ['3a12c04c490badc63054aca18ea7670d416fcc2152cfe9b8af220da57c39f942']
 
 builddependencies = [
-    ('CMake', '3.23.1'),
-    ('Ninja', '1.10.2'),
+    ('CMake', '3.26.3'),
+    ('Ninja', '1.11.1'),
 ]
 
 dependencies = [
     ('mctc-lib', '0.3.1'),
-    ('mstore', '0.2.0'),
-    ('TOML-Fortran', '0.3.1'),
+    ('mstore', '0.3.0'),
+    ('TOML-Fortran', '0.4.2'),
 ]
 
 build_shared_libs = True

Updated software `TOML-Fortran-0.4.2-GCC-12.3.0.eb`

Diff against TOML-Fortran-0.4.1-intel-compilers-2022.2.1.eb

easybuild/easyconfigs/t/TOML-Fortran/TOML-Fortran-0.4.1-intel-compilers-2022.2.1.eb

diff --git a/easybuild/easyconfigs/t/TOML-Fortran/TOML-Fortran-0.4.1-intel-compilers-2022.2.1.eb b/easybuild/easyconfigs/t/TOML-Fortran/TOML-Fortran-0.4.2-GCC-12.3.0.eb
index 7e039bdaac..baa1d460ed 100644
--- a/easybuild/easyconfigs/t/TOML-Fortran/TOML-Fortran-0.4.1-intel-compilers-2022.2.1.eb
+++ b/easybuild/easyconfigs/t/TOML-Fortran/TOML-Fortran-0.4.2-GCC-12.3.0.eb
@@ -1,19 +1,19 @@
 easyblock = 'CMakeMake'
 
 name = 'TOML-Fortran'
-version = '0.4.1'
+version = '0.4.2'
 
 homepage = 'https://github.com/toml-f/toml-f'
 description = 'TOML parser for Fortran projects'
 
-toolchain = {'name': 'intel-compilers', 'version': '2022.2.1'}
+toolchain = {'name': 'GCC', 'version': '12.3.0'}
 
 source_urls = ['https://github.com/toml-f/toml-f/archive/refs/tags/']
 sources = ['v%(version)s.tar.gz']
-checksums = ['435f6c06dd7392ef282ed7567c9245ca64b8456d62cbf814ada9cbad60f21c00']
+checksums = ['e66d0e355a8a2e65fd5fc7cd4f00078dfbdbf1b3cc47b60f028c19467df4c337']
 
 builddependencies = [
-    ('CMake', '3.24.3'),
+    ('CMake', '3.26.3'),
 ]
 
 sanity_check_paths = {

Diff against TOML-Fortran-0.4.1-GCC-12.2.0.eb

easybuild/easyconfigs/t/TOML-Fortran/TOML-Fortran-0.4.1-GCC-12.2.0.eb

diff --git a/easybuild/easyconfigs/t/TOML-Fortran/TOML-Fortran-0.4.1-GCC-12.2.0.eb b/easybuild/easyconfigs/t/TOML-Fortran/TOML-Fortran-0.4.2-GCC-12.3.0.eb
index e3b1d6f709..baa1d460ed 100644
--- a/easybuild/easyconfigs/t/TOML-Fortran/TOML-Fortran-0.4.1-GCC-12.2.0.eb
+++ b/easybuild/easyconfigs/t/TOML-Fortran/TOML-Fortran-0.4.2-GCC-12.3.0.eb
@@ -1,19 +1,19 @@
 easyblock = 'CMakeMake'
 
 name = 'TOML-Fortran'
-version = '0.4.1'
+version = '0.4.2'
 
 homepage = 'https://github.com/toml-f/toml-f'
 description = 'TOML parser for Fortran projects'
 
-toolchain = {'name': 'GCC', 'version': '12.2.0'}
+toolchain = {'name': 'GCC', 'version': '12.3.0'}
 
 source_urls = ['https://github.com/toml-f/toml-f/archive/refs/tags/']
 sources = ['v%(version)s.tar.gz']
-checksums = ['435f6c06dd7392ef282ed7567c9245ca64b8456d62cbf814ada9cbad60f21c00']
+checksums = ['e66d0e355a8a2e65fd5fc7cd4f00078dfbdbf1b3cc47b60f028c19467df4c337']
 
 builddependencies = [
-    ('CMake', '3.24.3'),
+    ('CMake', '3.26.3'),
 ]
 
 sanity_check_paths = {

Updated software `xmlf90-1.6.3-GCC-12.3.0.eb`

Diff against xmlf90-1.5.6-GCC-11.3.0.eb

easybuild/easyconfigs/x/xmlf90/xmlf90-1.5.6-GCC-11.3.0.eb

diff --git a/easybuild/easyconfigs/x/xmlf90/xmlf90-1.5.6-GCC-11.3.0.eb b/easybuild/easyconfigs/x/xmlf90/xmlf90-1.6.3-GCC-12.3.0.eb
index 262cfb87e3..c98dced792 100644
--- a/easybuild/easyconfigs/x/xmlf90/xmlf90-1.5.6-GCC-11.3.0.eb
+++ b/easybuild/easyconfigs/x/xmlf90/xmlf90-1.6.3-GCC-12.3.0.eb
@@ -1,19 +1,19 @@
 easyblock = 'CMakeMake'
 
 name = 'xmlf90'
-version = '1.5.6'
+version = '1.6.3'
 
 homepage = 'https://gitlab.com/siesta-project/libraries/xmlf90'
 description = """A fast XML parser and generator in Fortran"""
 
-toolchain = {'name': 'GCC', 'version': '11.3.0'}
+toolchain = {'name': 'GCC', 'version': '12.3.0'}
 
 source_urls = ['https://gitlab.com/siesta-project/libraries/xmlf90/-/archive/%(version)s']
 sources = [SOURCELOWER_TAR_GZ]
-checksums = ['c4492596c911b668b94fee40a53453f06aef3bc41014b9e2f4b51e640ad20528']
+checksums = ['79a30b60cfff4fbcb299ae86697b39c3e54c8b8811adeffa41a0df82bc70500b']
 
 builddependencies = [
-    ('CMake', '3.23.1'),
+    ('CMake', '3.26.3'),
 ]
 
 sanity_check_paths = {

Diff against xmlf90-1.5.4-intel-compilers-2021.4.0.eb

easybuild/easyconfigs/x/xmlf90/xmlf90-1.5.4-intel-compilers-2021.4.0.eb

diff --git a/easybuild/easyconfigs/x/xmlf90/xmlf90-1.5.4-intel-compilers-2021.4.0.eb b/easybuild/easyconfigs/x/xmlf90/xmlf90-1.6.3-GCC-12.3.0.eb
index a415a9bb82..c98dced792 100644
--- a/easybuild/easyconfigs/x/xmlf90/xmlf90-1.5.4-intel-compilers-2021.4.0.eb
+++ b/easybuild/easyconfigs/x/xmlf90/xmlf90-1.6.3-GCC-12.3.0.eb
@@ -1,21 +1,26 @@
-easyblock = 'ConfigureMake'
+easyblock = 'CMakeMake'
 
 name = 'xmlf90'
-version = '1.5.4'
+version = '1.6.3'
 
-homepage = 'https://launchpad.net/xmlf90'
-description = """xmlf90 is a basic XML parsing library written in Fortran."""
+homepage = 'https://gitlab.com/siesta-project/libraries/xmlf90'
+description = """A fast XML parser and generator in Fortran"""
 
-# can't move down to GCCcore and combine with Intel, gfortran modules are incompatible with ifort
-toolchain = {'name': 'intel-compilers', 'version': '2021.4.0'}
+toolchain = {'name': 'GCC', 'version': '12.3.0'}
 
-source_urls = ['https://launchpad.net/xmlf90/trunk/%(version_major_minor)s/+download/']
+source_urls = ['https://gitlab.com/siesta-project/libraries/xmlf90/-/archive/%(version)s']
 sources = [SOURCELOWER_TAR_GZ]
-checksums = ['a0b1324ff224d5b5ad1127a6ad4f90979f6b127f1a517f98253eea377237bbe4']
+checksums = ['79a30b60cfff4fbcb299ae86697b39c3e54c8b8811adeffa41a0df82bc70500b']
+
+builddependencies = [
+    ('CMake', '3.26.3'),
+]
 
 sanity_check_paths = {
-    'files': ['include/xmlf90_%s.mod' % x for x in ['cml', 'dom', 'sax', 'wxml', 'xpath']] + ['lib/libxmlf90.a'],
-    'dirs': ['share/org.siesta-project'],
+    'files': ['lib/libxmlf90.a'],
+    'dirs': ['include', 'lib/pkgconfig', 'lib/cmake/xmlf90'],
 }
 
+runtest = 'test'
+
 moduleclass = 'data'

migueldiascosta · 2025-02-12T02:46:14Z

@AnthoniAlcaraz running the "verify" tests requires ruamel.yaml, you may want to add that dependency to #22274

On a64fx, I'm getting

96% tests passed, 11 tests failed out of 291

Label Time Summary:
fe           =  59.60 sec*proc (4 tests)
long         = 1588.53 sec*proc (8 tests)
polarized    =  59.60 sec*proc (4 tests)
simple       = 522.86 sec*proc (56 tests)

Total Test time (real) = 5516.89 sec

The following tests FAILED:
	 23 - SIESTA.newcomm_mpi_np_1 (Failed)
	 62 - siesta-02.SpinPolarization-fe_noncol_gga[verify] (Failed)
	 68 - siesta-03.SpinOrbit-FePt-X-X[verify] (Failed)
	 70 - siesta-03.SpinOrbit-FePt-offsite[verify] (Failed)
	 86 - siesta-05.Bands-ge_bands_so[verify] (Failed)
	 88 - siesta-05.Bands-ge_bands_so_bpoints[verify] (Failed)
	 90 - siesta-05.Bands-ge_bands_so_fatbands[verify] (Failed)
	104 - siesta-06.DensityOfStates-pdos_kp_soc[verify] (Failed)
	192 - siesta-10.Functionals-dftu_soc[verify] (Failed)
	255 - siesta-13.MiscOptions-bulk_bias (Failed)
	256 - siesta-13.MiscOptions-bulk_bias[verify] (Failed)

Output of running the rerunning the failed tests with --rerun-failed --output-on-failure is at https://gist.github.com/migueldiascosta/f61e13ef8b7f65c34db49ccaf72b9f4d

Do you think it's safe to ignore these failures?

(looks like siesta-13.MiscOptions-bulk_bias gets stuck, which may also be why the test on jsc-zen3 doesn't return...

AnthoniAlcaraz · 2025-02-12T12:27:58Z

@AnthoniAlcaraz running the "verify" tests requires ruamel.yaml, you may want to add that dependency to #22274

On a64fx, I'm getting
96% tests passed, 11 tests failed out of 291

Label Time Summary:
fe           =  59.60 sec*proc (4 tests)
long         = 1588.53 sec*proc (8 tests)
polarized    =  59.60 sec*proc (4 tests)
simple       = 522.86 sec*proc (56 tests)

Total Test time (real) = 5516.89 sec

The following tests FAILED:
	 23 - SIESTA.newcomm_mpi_np_1 (Failed)
	 62 - siesta-02.SpinPolarization-fe_noncol_gga[verify] (Failed)
	 68 - siesta-03.SpinOrbit-FePt-X-X[verify] (Failed)
	 70 - siesta-03.SpinOrbit-FePt-offsite[verify] (Failed)
	 86 - siesta-05.Bands-ge_bands_so[verify] (Failed)
	 88 - siesta-05.Bands-ge_bands_so_bpoints[verify] (Failed)
	 90 - siesta-05.Bands-ge_bands_so_fatbands[verify] (Failed)
	104 - siesta-06.DensityOfStates-pdos_kp_soc[verify] (Failed)
	192 - siesta-10.Functionals-dftu_soc[verify] (Failed)
	255 - siesta-13.MiscOptions-bulk_bias (Failed)
	256 - siesta-13.MiscOptions-bulk_bias[verify] (Failed)
Output of running the rerunning the failed tests with --rerun-failed --output-on-failure is at https://gist.github.com/migueldiascosta/f61e13ef8b7f65c34db49ccaf72b9f4d

Do you think it's safe to ignore these failures?

(looks like siesta-13.MiscOptions-bulk_bias gets stuck, which may also be why the test on jsc-zen3 doesn't return...

@migueldiascosta it's amazing! It's safe to ignore these failures. I'll modify my recipe and update the PR. What is the next step?
Also, I think some of the dependencies that CMake downloads automatically should be included in the dependencies list. Did you test it in the ARM partition?

migueldiascosta · 2025-02-12T14:15:37Z

@AnthoniAlcaraz I'll use ctest -E to skip the failing tests then

Regarding the dependencies, at least ELSI, ELPA, etc should really be easyconfig deps, working on that (EDIT: done)

migueldiascosta · 2025-02-26T13:55:35Z

@boegelbot please test @ jsc-zen3

boegelbot · 2025-02-26T14:00:12Z

@migueldiascosta: 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=22292 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_22292 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 5803

Test results coming soon (I hope)...

Details

- notification for comment with ID 2685100426 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 · 2025-02-26T14:21:08Z

Test report by @boegelbot
FAILED
Build succeeded for 8 out of 9 (9 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/f8dcfef21b6cdb2c19265c4fd2ca020d for a full test report.

migueldiascosta · 2025-02-26T14:29:32Z

@AnthoniAlcaraz even allowing Siesta to download its own ELSI variant, the test siesta-12.Solvers-si-qdot-pexsi-native_mpi4_omp1[verify] fails...

migueldiascosta · 2025-02-26T14:31:49Z

@boegelbot please test @ jsc-zen3

boegelbot · 2025-02-26T14:40:14Z

@migueldiascosta: 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=22292 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_22292 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 5806

Test results coming soon (I hope)...

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boegelbot · 2025-02-26T15:01:17Z

Test report by @boegelbot
FAILED
Build succeeded for 8 out of 9 (9 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/5c0a0739aee12a8ad6e78e746c65e9ae for a full test report.

migueldiascosta · 2025-02-26T15:05:31Z

186/253 Test #186: siesta-12.Solvers-si-qdot-pexsi-native_mpi4_omp1[verify] ....................***Failed    0.26 sec
SIESTA Test parameters
----------------------

The test comparison script has been run with the following parameters:

- Workdir       : /tmp/boegelbot/Siesta/5.2.2/foss-2023a/easybuild_obj/Tests/12.Solvers
- Configuration : /tmp/boegelbot/Siesta/5.2.2/foss-2023a/easybuild_obj/Tests/test-cfg.yml
- Reference file: /tmp/boegelbot/Siesta/5.2.2/foss-2023a/siesta-5.2.2/Tests/12.Solvers/Reference/si-qdot-pexsi-native.out
- Test file     : /tmp/boegelbot/Siesta/5.2.2/foss-2023a/easybuild_obj/Tests/12.Solvers/si-qdot-pexsi-native_mpi4_omp1/work/si-qdot-pexsi-native_mpi4_omp1.out
- Output file   : /tmp/boegelbot/Siesta/5.2.2/foss-2023a/easybuild_obj/Tests/12.Solvers/si-qdot-pexsi-native_mpi4_omp1/work/si-qdot-pexsi-native.yml

Results
-------


  - Good:  ['Eions', 'Ena', 'Edftu', 'Eso', 'Harris_E', 'EDFTD3', 'Res_force', 'Max_force', 'Cellvec0', 'Cellvec1', 'Cellvec2', 'Cellang0', 'Cellang1', 'Cellang2', 'Stress0', 'Stress1', 'Stress2', 'Stress3', 'Stress4', 'Stress5']
  - Fail:  [{'name': 'Ebs', 'value': -56152.535417, 'expected': -47151.083765}, {'name': 'Ekin', 'value': 43505.934646, 'expected': 43390.440367}, {'name': 'Enl', 'value': 17085.88322, 'expected': 17482.230724}, {'name': 'Eharris', 'value': -111740.927143, 'expected': -111080.170714}, {'name': 'FreeEng', 'value': -110998.984505, 'expected': -111088.421214}, {'name': 'KS_E', 'value': -110998.9839, 'expected': -111088.4206}, {'name': 'Etot', 'value': -110998.983894, 'expected': -111088.420575}]
  - Skip:  []

@AnthoniAlcaraz The Ebs difference looks significant, still safe to skip?

AnthoniAlcaraz · 2025-02-27T11:10:51Z

186/253 Test #186: siesta-12.Solvers-si-qdot-pexsi-native_mpi4_omp1[verify] ....................***Failed    0.26 sec
SIESTA Test parameters
----------------------

The test comparison script has been run with the following parameters:

- Workdir       : /tmp/boegelbot/Siesta/5.2.2/foss-2023a/easybuild_obj/Tests/12.Solvers
- Configuration : /tmp/boegelbot/Siesta/5.2.2/foss-2023a/easybuild_obj/Tests/test-cfg.yml
- Reference file: /tmp/boegelbot/Siesta/5.2.2/foss-2023a/siesta-5.2.2/Tests/12.Solvers/Reference/si-qdot-pexsi-native.out
- Test file     : /tmp/boegelbot/Siesta/5.2.2/foss-2023a/easybuild_obj/Tests/12.Solvers/si-qdot-pexsi-native_mpi4_omp1/work/si-qdot-pexsi-native_mpi4_omp1.out
- Output file   : /tmp/boegelbot/Siesta/5.2.2/foss-2023a/easybuild_obj/Tests/12.Solvers/si-qdot-pexsi-native_mpi4_omp1/work/si-qdot-pexsi-native.yml

Results
-------


  - Good:  ['Eions', 'Ena', 'Edftu', 'Eso', 'Harris_E', 'EDFTD3', 'Res_force', 'Max_force', 'Cellvec0', 'Cellvec1', 'Cellvec2', 'Cellang0', 'Cellang1', 'Cellang2', 'Stress0', 'Stress1', 'Stress2', 'Stress3', 'Stress4', 'Stress5']
  - Fail:  [{'name': 'Ebs', 'value': -56152.535417, 'expected': -47151.083765}, {'name': 'Ekin', 'value': 43505.934646, 'expected': 43390.440367}, {'name': 'Enl', 'value': 17085.88322, 'expected': 17482.230724}, {'name': 'Eharris', 'value': -111740.927143, 'expected': -111080.170714}, {'name': 'FreeEng', 'value': -110998.984505, 'expected': -111088.421214}, {'name': 'KS_E', 'value': -110998.9839, 'expected': -111088.4206}, {'name': 'Etot', 'value': -110998.983894, 'expected': -111088.420575}]
  - Skip:  []

@AnthoniAlcaraz The Ebs difference looks significant, still safe to skip?

@migueldiascosta, the problem is a conflic with two versions of PEXSI: one native and another non-native. You should include these flags:

-DSIESTA_WITH_ELSI=ON -DSIESTA_WITH_ELSI_PEXSI=ON instead of this -DSIESTA_WITH_PEXSI=ON: here

migueldiascosta · 2025-02-27T12:29:28Z

@boegelbot please test @ jsc-zen3

boegelbot · 2025-02-27T12:30:10Z

@migueldiascosta: 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=22292 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_22292 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 5810

Test results coming soon (I hope)...

Details

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Message to humans: this is just bookkeeping information for me,
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boegelbot · 2025-02-27T12:50:30Z

Test report by @boegelbot
SUCCESS
Build succeeded for 9 out of 9 (9 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/d7e4aef91e7b4e4ae321631d10a13a7d for a full test report.

migueldiascosta · 2025-02-28T12:42:15Z

@boegelbot please test @ jsc-zen3

boegelbot · 2025-02-28T12:50:09Z

@migueldiascosta: 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=22292 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_22292 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 5816

Test results coming soon (I hope)...

Details

- notification for comment with ID 2690552037 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 · 2025-02-28T13:10:17Z

Test report by @boegelbot
SUCCESS
Build succeeded for 9 out of 9 (9 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/ce7953c0730831fdb3f7371d5de85b4b for a full test report.

migueldiascosta · 2025-03-07T11:17:36Z

@akesandgren can you test again? The ELSI issues seem to be solved now

akesandgren · 2025-03-07T12:12:28Z

Test report by @akesandgren
SUCCESS
Build succeeded for 16 out of 16 (9 easyconfigs in total)
b-cn1611.hpc2n.umu.se - Linux Ubuntu 22.04, x86_64, AMD EPYC 7313 16-Core Processor, 1 x NVIDIA NVIDIA A100 80GB PCIe, 555.58.02, Python 3.10.12
See https://gist.github.com/akesandgren/34f68ffc6d510132a5eb9ed574bed815 for a full test report.

akesandgren · 2025-03-07T12:19:04Z

+    ('libGridXC', '2.0.2'),
+    ('libPSML', '2.1.0'),
+    ('netCDF-Fortran', '4.6.1'),
+    ('test-drive', '0.5.0'),


Shouldn't this be in builddeps instead?

"this" as in test-drive only

akesandgren

LGTM

akesandgren · 2025-03-10T09:46:41Z

Test report by @akesandgren
SUCCESS
Build succeeded for 9 out of 9 (9 easyconfigs in total)
b-cn1611.hpc2n.umu.se - Linux Ubuntu 22.04, x86_64, AMD EPYC 7313 16-Core Processor, 1 x NVIDIA NVIDIA A100 80GB PCIe, 555.58.02, Python 3.10.12
See https://gist.github.com/akesandgren/04d3a70277637eed7836a08bf3602912 for a full test report.

adding easyconfigs: Siesta-5.2.2-foss-2023a.eb

de2c7f9

migueldiascosta added the update label Feb 11, 2025

migueldiascosta marked this pull request as draft February 11, 2025 21:24