{chem}[iomkl/2023b] LAMMPS v29Aug2024_update2 w/ kokkos by lorisercole · Pull Request #23655 · easybuilders/easybuild-easyconfigs

lorisercole · 2025-08-12T17:17:05Z

(created using eb --new-pr)

On Intel CPUs, the iomkl build seem to run faster than foss and intel.

Requires:

…DF5-1.14.3-iompi-2023b.eb, kim-api-2.3.0-intel-compilers-2023.2.1.eb, MDI-1.4.29-iompi-2023b.eb, netCDF-4.9.2-iompi-2023b.eb, PLUMED-2.9.2-iomkl-2023b.eb, VTK-9.3.0-iomkl-2023b.eb

github-actions · 2025-08-12T17:18:35Z

Updated software `HDF5-1.14.3-iompi-2023b.eb`

Diff against HDF5-1.14.6-lompi-2025b.eb

easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-lompi-2025b.eb

diff --git a/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-lompi-2025b.eb b/easybuild/easyconfigs/h/HDF5/HDF5-1.14.3-iompi-2023b.eb
index f6c9c5fa55..d5dd8c228d 100644
--- a/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-lompi-2025b.eb
+++ b/easybuild/easyconfigs/h/HDF5/HDF5-1.14.3-iompi-2023b.eb
@@ -1,54 +1,34 @@
-easyblock = 'CMakeMake'
-
 name = 'HDF5'
 # Note: Odd minor releases are only RCs and should not be used.
-version = '1.14.6'
+version = '1.14.3'
 
 homepage = 'https://portal.hdfgroup.org/display/support'
 description = """HDF5 is a data model, library, and file format for storing and managing data.
  It supports an unlimited variety of datatypes, and is designed for flexible
  and efficient I/O and for high volume and complex data."""
 
-toolchain = {'name': 'lompi', 'version': '2025b'}
+toolchain = {'name': 'iompi', 'version': '2023b'}
 toolchainopts = {'pic': True, 'usempi': True}
 
-source_urls = ['https://github.com/HDFGroup/hdf5/archive']
-sources = ['hdf5_%(version)s.tar.gz']
-checksums = ['09ee1c671a87401a5201c06106650f62badeea5a3b3941e9b1e2e1e08317357f']
+source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
+sources = [SOURCELOWER_TAR_GZ]
+patches = ['HDF5-1.14.3_suppress_fp_exceptions.patch']
+checksums = [
+    {'hdf5-1.14.3.tar.gz': (
+        # Folder name changed from hdf5-1.14.3 to hdfsrc and Makefile got deleted
+        '09cdb287aa7a89148c1638dd20891fdbae08102cf433ef128fd345338aa237c7',
+        '126b800e9b87f65e7e7ffa58ee006607bab03a8e11e5209ea3d5c0c331321d43',
+    )},
+    {'HDF5-1.14.3_suppress_fp_exceptions.patch': 'bf33e579c93a16043c54b266321bbe95e4a8797f7fe6d096a13ce905ed2ffde7'},
+]
 
-builddependencies = [('CMake', '4.0.3')]
+# replace src include path with installation dir for $H5BLD_CPPFLAGS
+_regex = 's, -I[^[:space:]]+H5FDsubfiling , -I%(installdir)s/include ,g'
+postinstallcmds = ['sed -i -r "%s" %%(installdir)s/bin/%s' % (_regex, x) for x in ['h5c++', 'h5pcc']]
 
 dependencies = [
-    ('libaec', '1.1.4'),
-    ('Perl', '5.40.2'),
-    ('zlib', '1.3.1'),
-]
-
-preconfigopts = 'export LDFLAGS="$LDFLAGS -pthread" && '
-preconfigopts += 'export RUNPARALLEL="mpirun -np $${NPROCS:=3}" && '
-configopts = ' '.join([
-    '-DHDF5_BUILD_CPP_LIB=ON',
-    '-DHDF5_BUILD_FORTRAN=ON',
-    '-DHDF5_ENABLE_THREADSAFE=ON',
-    '-DALLOW_UNSUPPORTED=ON',  # fortran+threadsafe requires unsupported
-    '-DHDF5_ENABLE_PARALLEL=ON',
-])
-# h5redeploy is shipped in 1.14.6 but not installed by CMake. This will be removed in a future HDF5 release.
-postinstallcmds = [
-    "cp ../hdf5*/bin/h5redeploy.in %(installdir)s/bin/h5redeploy && chmod +x %(installdir)s/bin/h5redeploy",
+    ('zlib', '1.2.13'),
+    ('Szip', '2.1.1'),
 ]
 
-_extra_binaries = ["h5perf", "h5pcc", "h5pfc", "ph5diff"]
-_h5binaries = ["c++", "copy", "debug", "diff", "dump", "import", "jam", "ls", "mkgrp", "perf_serial", "redeploy",
-               "repack", "repart", "stat", "unjam"]
-_binaries = ["h5%s" % x for x in _h5binaries] + _extra_binaries
-_libs = ["libhdf5%s.%s" % (lib, SHLIB_EXT) for lib in ['', '_cpp', '_fortran', '_hl_cpp', '_hl', '_hl_fortran']]
-
-sanity_check_paths = {
-    'files': [f"bin/{x}" for x in _binaries] + [f"lib/{lib}" for lib in _libs],
-    'dirs': ['include'],
-}
-
-modextravars = {'HDF5_DIR': '%(installdir)s'}
-
 moduleclass = 'data'

Diff against HDF5-1.14.6-GCC-14.3.0-serial.eb

easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-GCC-14.3.0-serial.eb

diff --git a/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-GCC-14.3.0-serial.eb b/easybuild/easyconfigs/h/HDF5/HDF5-1.14.3-iompi-2023b.eb
index bfb9defba6..d5dd8c228d 100644
--- a/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-GCC-14.3.0-serial.eb
+++ b/easybuild/easyconfigs/h/HDF5/HDF5-1.14.3-iompi-2023b.eb
@@ -1,53 +1,34 @@
-easyblock = 'CMakeMake'
-
 name = 'HDF5'
 # Note: Odd minor releases are only RCs and should not be used.
-version = '1.14.6'
-versionsuffix = '-serial'
+version = '1.14.3'
 
 homepage = 'https://portal.hdfgroup.org/display/support'
 description = """HDF5 is a data model, library, and file format for storing and managing data.
  It supports an unlimited variety of datatypes, and is designed for flexible
  and efficient I/O and for high volume and complex data."""
 
-toolchain = {'name': 'GCC', 'version': '14.3.0'}
-toolchainopts = {'pic': True}
-
-source_urls = ['https://github.com/HDFGroup/hdf5/archive']
-sources = ['hdf5_%(version)s.tar.gz']
-checksums = ['09ee1c671a87401a5201c06106650f62badeea5a3b3941e9b1e2e1e08317357f']
+toolchain = {'name': 'iompi', 'version': '2023b'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
+sources = [SOURCELOWER_TAR_GZ]
+patches = ['HDF5-1.14.3_suppress_fp_exceptions.patch']
+checksums = [
+    {'hdf5-1.14.3.tar.gz': (
+        # Folder name changed from hdf5-1.14.3 to hdfsrc and Makefile got deleted
+        '09cdb287aa7a89148c1638dd20891fdbae08102cf433ef128fd345338aa237c7',
+        '126b800e9b87f65e7e7ffa58ee006607bab03a8e11e5209ea3d5c0c331321d43',
+    )},
+    {'HDF5-1.14.3_suppress_fp_exceptions.patch': 'bf33e579c93a16043c54b266321bbe95e4a8797f7fe6d096a13ce905ed2ffde7'},
+]
 
-builddependencies = [('CMake', '4.0.3')]
+# replace src include path with installation dir for $H5BLD_CPPFLAGS
+_regex = 's, -I[^[:space:]]+H5FDsubfiling , -I%(installdir)s/include ,g'
+postinstallcmds = ['sed -i -r "%s" %%(installdir)s/bin/%s' % (_regex, x) for x in ['h5c++', 'h5pcc']]
 
 dependencies = [
-    ('libaec', '1.1.4'),
-    ('Perl', '5.40.2'),
-    ('zlib', '1.3.1'),
-]
-
-preconfigopts = 'export LDFLAGS="$LDFLAGS -pthread" && '
-configopts = ' '.join([
-    '-DHDF5_BUILD_CPP_LIB=ON',
-    '-DHDF5_BUILD_FORTRAN=ON',
-    '-DHDF5_ENABLE_THREADSAFE=ON',
-    '-DALLOW_UNSUPPORTED=ON',  # fortran+threadsafe requires unsupported
-])
-# h5redeploy is shipped in 1.14.6 but not installed by CMake. This will be removed in a future HDF5 release.
-postinstallcmds = [
-    "cp ../hdf5*/bin/h5redeploy.in %(installdir)s/bin/h5redeploy && chmod +x %(installdir)s/bin/h5redeploy",
+    ('zlib', '1.2.13'),
+    ('Szip', '2.1.1'),
 ]
 
-_extra_binaries = ["h5cc", "h5fc"]
-_h5binaries = ["c++", "copy", "debug", "diff", "dump", "import", "jam", "ls", "mkgrp", "perf_serial", "redeploy",
-               "repack", "repart", "stat", "unjam"]
-_binaries = ["h5%s" % x for x in _h5binaries] + _extra_binaries
-_libs = ["libhdf5%s.%s" % (lib, SHLIB_EXT) for lib in ['', '_cpp', '_fortran', '_hl_cpp', '_hl', '_hl_fortran']]
-
-sanity_check_paths = {
-    'files': [f"bin/{x}" for x in _binaries] + [f"lib/{lib}" for lib in _libs],
-    'dirs': ['include'],
-}
-
-modextravars = {'HDF5_DIR': '%(installdir)s'}
-
 moduleclass = 'data'

Updated software `kim-api-2.3.0-intel-compilers-2023.2.1.eb`

Diff against kim-api-2.4.1-intel-compilers-2025.2.0.eb

easybuild/easyconfigs/k/kim-api/kim-api-2.4.1-intel-compilers-2025.2.0.eb

diff --git a/easybuild/easyconfigs/k/kim-api/kim-api-2.4.1-intel-compilers-2025.2.0.eb b/easybuild/easyconfigs/k/kim-api/kim-api-2.3.0-intel-compilers-2023.2.1.eb
index dffc084b14..a0ee81b682 100644
--- a/easybuild/easyconfigs/k/kim-api/kim-api-2.4.1-intel-compilers-2025.2.0.eb
+++ b/easybuild/easyconfigs/k/kim-api/kim-api-2.3.0-intel-compilers-2023.2.1.eb
@@ -1,7 +1,7 @@
 easyblock = 'CMakeMake'
 
 name = 'kim-api'
-version = '2.4.1'
+version = '2.3.0'
 
 homepage = 'https://openkim.org/'
 description = """Open Knowledgebase of Interatomic Models.
@@ -18,14 +18,14 @@ or
 to install them all.
  """
 
-toolchain = {'name': 'intel-compilers', 'version': '2025.2.0'}
+toolchain = {'name': 'intel-compilers', 'version': '2023.2.1'}
 
 source_urls = ['https://s3.openkim.org/kim-api/']
 sources = ['%(name)s-%(version)s.txz']
-checksums = ['225e3136d43e416a4424551e9e5f6d92cc6ecfe11389a1b6e97d6dcdfed83d44']
+checksums = ['93673bb8fbc0625791f2ee67915d1672793366d10cabc63e373196862c14f991']
 
 dependencies = [
-    ('CMake', '4.0.3'),  # Also needed to install models, thus not just a builddependency.
+    ('CMake', '3.27.6'),  # Also needed to install models, thus not just a builddependency.
 ]
 
 maxparallel = 1
@@ -33,24 +33,6 @@ modextravars = {
     'KIM_API_CMAKE_PREFIX_DIR': '%(installdir)s/lib64'
 }
 
-# The kim-api stores the full path of the compilers in a CMake file for use when models
-# are installed and built by the end user, using the tool kim-api-collections-management.
-# Unfortunately, the path stored is to the temporary rpath-wrapper used when building
-# kim-api, which will no longer exist when the models are installed.  The following hack
-# replaces those paths with the paths to the actual compilers.
-local_cmake_hacks = [
-    ('CXX', 'icpx'),
-    ('C', 'icx'),
-    ('Fortran', 'ifx'),
-]
-
-postinstallcmds = [
-    f'sed -e \'s:KIM_API_CMAKE_{_a}_COMPILER "[^"]*":KIM_API_CMAKE_{_a}_COMPILER '
-    f'"\'$EBROOTINTELMINCOMPILERS/compiler/2025.2/bin/{_b}\'":\' '
-    '-i %(installdir)s/share/cmake/kim-api-items/kim-api-items-macros.cmake'
-    for _a, _b in local_cmake_hacks
-]
-
 sanity_check_paths = {
     'files': ['bin/kim-api-collections-management', 'lib64/libkim-api.%s' % SHLIB_EXT],
     'dirs': []

Diff against kim-api-2.4.1-GCC-14.3.0.eb

easybuild/easyconfigs/k/kim-api/kim-api-2.4.1-GCC-14.3.0.eb

diff --git a/easybuild/easyconfigs/k/kim-api/kim-api-2.4.1-GCC-14.3.0.eb b/easybuild/easyconfigs/k/kim-api/kim-api-2.3.0-intel-compilers-2023.2.1.eb
index ebc199da9d..a0ee81b682 100644
--- a/easybuild/easyconfigs/k/kim-api/kim-api-2.4.1-GCC-14.3.0.eb
+++ b/easybuild/easyconfigs/k/kim-api/kim-api-2.3.0-intel-compilers-2023.2.1.eb
@@ -1,7 +1,7 @@
 easyblock = 'CMakeMake'
 
 name = 'kim-api'
-version = '2.4.1'
+version = '2.3.0'
 
 homepage = 'https://openkim.org/'
 description = """Open Knowledgebase of Interatomic Models.
@@ -18,14 +18,14 @@ or
 to install them all.
  """
 
-toolchain = {'name': 'GCC', 'version': '14.3.0'}
+toolchain = {'name': 'intel-compilers', 'version': '2023.2.1'}
 
 source_urls = ['https://s3.openkim.org/kim-api/']
 sources = ['%(name)s-%(version)s.txz']
-checksums = ['225e3136d43e416a4424551e9e5f6d92cc6ecfe11389a1b6e97d6dcdfed83d44']
+checksums = ['93673bb8fbc0625791f2ee67915d1672793366d10cabc63e373196862c14f991']
 
 dependencies = [
-    ('CMake', '4.0.3'),  # Also needed to install models, thus not just a builddependency.
+    ('CMake', '3.27.6'),  # Also needed to install models, thus not just a builddependency.
 ]
 
 maxparallel = 1
@@ -33,23 +33,6 @@ modextravars = {
     'KIM_API_CMAKE_PREFIX_DIR': '%(installdir)s/lib64'
 }
 
-# The kim-api stores the full path of the compilers in a CMake file for use when models
-# are installed and built by the end user, using the tool kim-api-collections-management.
-# Unfortunately, the path stored is to the temporary rpath-wrapper used when building
-# kim-api, which will no longer exist when the models are installed.  The following hack
-# replaces those paths with the paths to the actual compilers.
-local_cmake_hacks = [
-    ('CXX', 'g++'),
-    ('C', 'gcc'),
-    ('Fortran', 'gfortran'),
-]
-
-postinstallcmds = [
-    f'sed -e \'s:KIM_API_CMAKE_{_a}_COMPILER "[^"]*":KIM_API_CMAKE_{_a}_COMPILER "\'$EBROOTGCCCORE/bin/{_b}\'":\' '
-    '-i %(installdir)s/share/cmake/kim-api-items/kim-api-items-macros.cmake'
-    for _a, _b in local_cmake_hacks
-]
-
 sanity_check_paths = {
     'files': ['bin/kim-api-collections-management', 'lib64/libkim-api.%s' % SHLIB_EXT],
     'dirs': []

Updated software `LAMMPS-29Aug2024_update2-iomkl-2023b-kokkos.eb`

Diff against LAMMPS-22Jul2025-foss-2024a-kokkos.eb

easybuild/easyconfigs/l/LAMMPS/LAMMPS-22Jul2025-foss-2024a-kokkos.eb

diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-22Jul2025-foss-2024a-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-iomkl-2023b-kokkos.eb
index 4c492fa2ad..5f6c4f000c 100644
--- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-22Jul2025-foss-2024a-kokkos.eb
+++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-iomkl-2023b-kokkos.eb
@@ -1,5 +1,5 @@
 name = 'LAMMPS'
-version = '22Jul2025'
+version = '29Aug2024_update2'
 versionsuffix = '-kokkos'
 
 homepage = 'https://www.lammps.org'
@@ -14,53 +14,58 @@ simulation domain. The code is designed to be easy to modify or extend with new
 functionality.
 """
 
-toolchain = {'name': 'foss', 'version': '2024a'}
-toolchainopts = {'openmp': True, 'usempi': True}
+toolchain = {'name': 'iomkl', 'version': '2023b'}
+toolchainopts = {'cstd': 'c++17', 'openmp': True, 'usempi': True, 'loose': True}
 
 # 'https://github.com/lammps/lammps/archive/'
 source_urls = [GITHUB_LOWER_SOURCE]
 sources = ['stable_%(version)s.tar.gz']
 patches = [
-    'LAMMPS-22Jul2025_install_lammps_python_package_in_eb_software_module.patch',
+    'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch',
+    'lammps-python-venv.patch',
 ]
 checksums = [
-    {'stable_22Jul2025.tar.gz': '38d7ab508433f33a53e11f0502aa0253945ce45d5595baf69665961c0a76da26'},
-    {'LAMMPS-22Jul2025_install_lammps_python_package_in_eb_software_module.patch':
-     '0cab0fa4dc8b2c68b45cd9df4398b9c2c37d69dcd1dc054aacb44f78698a2c84'},
+    {'stable_29Aug2024_update2.tar.gz': 'f8ca3f021a819ced8658055f7750e235c51b4937ddb621cf1bd7bee08e0b6266'},
+    {'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch':
+     '314ab1064af74ddfcf4091dfe9f90fa32cfa4100e8d01fea7b59b019575a7c51'},
+    {'lammps-python-venv.patch': '84d5687aca5df2d288e1c6152843c9f65c6ed11030a1133cceb128c2846fd049'},
 ]
 
 builddependencies = [
-    ('CMake', '3.29.3'),
-    ('pkgconf', '2.2.0'),
-    ('archspec', '0.2.5'),
-    ('PyYAML', '6.0.2'),  # needed for tests
+    ('CMake', '3.27.6'),
+    ('pkgconf', '2.0.3'),
+    ('archspec', '0.2.2'),
 ]
 dependencies = [
-    ('Python', '3.12.3'),
-    ('libpng', '1.6.43'),
+    ('Python', '3.11.5'),
+    ('libpng', '1.6.40'),
     ('libjpeg-turbo', '3.0.1'),
     ('netCDF', '4.9.2'),
-    ('GSL', '2.8'),
-    ('zlib', '1.3.1'),
+    ('GSL', '2.7'),
+    ('zlib', '1.2.13'),
     ('gzip', '1.13'),
-    ('cURL', '8.7.1'),
-    ('HDF5', '1.14.5'),
+    ('cURL', '8.3.0'),
+    ('HDF5', '1.14.3'),
     ('PCRE', '8.45'),
-    ('libxml2', '2.12.7'),
-    ('FFmpeg', '7.0.2'),
+    ('libxml2', '2.11.5'),
+    ('FFmpeg', '6.0'),
     ('Voro++', '0.4.6'),
-    ('kim-api', '2.4.1'),
+    ('kim-api', '2.3.0'),
     ('Eigen', '3.4.0'),
-    ('PLUMED', '2.9.3'),
-    ('SciPy-bundle', '2024.05'),
+    ('PLUMED', '2.9.2'),
+    ('SciPy-bundle', '2023.11'),
     # VTK package is auto-disabled if this dep is not available
-    ('VTK', '9.3.1'),
+    ('VTK', '9.3.0'),
     # We use a custom build of MDI
-    ('MDI', '1.4.26'),
-    ('mpi4py', '4.0.1'),
-    ('tbb', '2021.13.0'),
-    ('ScaFaCoS', '1.0.4'),
+    ('MDI', '1.4.29'),
+    ('mpi4py', '3.1.5'),
 ]
+if ARCH == 'x86_64':
+    # TBB and ScaFaCos are an optional dependency when building on Intel arch
+    dependencies += [
+        ('tbb', '2021.13.0'),
+        ('ScaFaCoS', '1.0.4'),
+    ]
 
 # To use additional custom configuration options, use the 'configopts' easyconfig parameter
 # See docs and lammps easyblock for more information.
@@ -85,7 +90,6 @@ configopts = ' '.join([
 # include the following extra packages into the build
 general_packages = [
     'AMOEBA',
-    'APIP',
     'ASPHERE',
     'ATC',
     'AWPMD',
@@ -136,7 +140,6 @@ general_packages = [
     'ML-POD',
     'ML-RANN',
     'ML-SNAP',
-    'ML-UEF3',
     'MOFFF',
     'MOLECULE',
     'MOLFILE',
@@ -156,7 +159,6 @@ general_packages = [
     'REACTION',
     'REAXFF',
     'REPLICA',
-    'RHEO',
     'RIGID',
     'SCAFACOS',
     'SHOCK',
@@ -173,9 +175,12 @@ general_packages = [
 
 # Excluded packages due to requiring additional (non-trivial) deps
 # - ADIOS
+# - LATTE
 # - MESONT (requires very large files downloaded during build)
 # - ML-HDNNP (requires N2P2)
 # - ML-QUIP
+# - MSCG
 # - QMMM (setup seems complex)
 
+runtest = False
 moduleclass = 'chem'

Diff against LAMMPS-22Jul2025-foss-2024a-kokkos-CUDA-12.6.0.eb

easybuild/easyconfigs/l/LAMMPS/LAMMPS-22Jul2025-foss-2024a-kokkos-CUDA-12.6.0.eb

diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-22Jul2025-foss-2024a-kokkos-CUDA-12.6.0.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-iomkl-2023b-kokkos.eb
index c72ffa2251..5f6c4f000c 100644
--- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-22Jul2025-foss-2024a-kokkos-CUDA-12.6.0.eb
+++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-iomkl-2023b-kokkos.eb
@@ -1,7 +1,6 @@
 name = 'LAMMPS'
-version = '22Jul2025'
-_cuda_suffix = '-CUDA-%(cudaver)s'
-versionsuffix = '-kokkos' + _cuda_suffix
+version = '29Aug2024_update2'
+versionsuffix = '-kokkos'
 
 homepage = 'https://www.lammps.org'
 description = """LAMMPS is a classical molecular dynamics code, and an acronym
@@ -15,65 +14,58 @@ simulation domain. The code is designed to be easy to modify or extend with new
 functionality.
 """
 
-toolchain = {'name': 'foss', 'version': '2024a'}
-toolchainopts = {'openmp': True, 'usempi': True, 'extra_cxxflags': '-D_AMXTILEINTRIN_H_INCLUDED'}
-# '-D_AMXTILEINTRIN_H_INCLUDED' flag is required to avoid the following errors,
-# likely due to an incompatibility between the GCC 13.3.0 and NVCC CUDA 12.6.0:
-#   [...]/GCCcore/13.3.0/lib/gcc/x86_64-pc-linux-gnu/13.3.0/include/amxtileintrin.h(42):
-#     error: identifier "__builtin_ia32_ldtilecfg" is undefined
-#   [...]/GCCcore/13.3.0/lib/gcc/x86_64-pc-linux-gnu/13.3.0/include/amxtileintrin.h(49):
-# error: identifier "__builtin_ia32_sttilecfg" is undefined
+toolchain = {'name': 'iomkl', 'version': '2023b'}
+toolchainopts = {'cstd': 'c++17', 'openmp': True, 'usempi': True, 'loose': True}
 
 # 'https://github.com/lammps/lammps/archive/'
 source_urls = [GITHUB_LOWER_SOURCE]
 sources = ['stable_%(version)s.tar.gz']
 patches = [
-    'LAMMPS-22Jul2025_install_lammps_python_package_in_eb_software_module.patch',
-    'LAMMPS-22Jul2025_cmake_kokkos_cuda_cxxflags.patch',
+    'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch',
+    'lammps-python-venv.patch',
 ]
 checksums = [
-    {'stable_22Jul2025.tar.gz': '38d7ab508433f33a53e11f0502aa0253945ce45d5595baf69665961c0a76da26'},
-    {'LAMMPS-22Jul2025_install_lammps_python_package_in_eb_software_module.patch':
-     '0cab0fa4dc8b2c68b45cd9df4398b9c2c37d69dcd1dc054aacb44f78698a2c84'},
-    {'LAMMPS-22Jul2025_cmake_kokkos_cuda_cxxflags.patch':
-     '54f1291f45d32e13141935ba8199f28915e178830d8f7845b038475ce345a1de'},
+    {'stable_29Aug2024_update2.tar.gz': 'f8ca3f021a819ced8658055f7750e235c51b4937ddb621cf1bd7bee08e0b6266'},
+    {'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch':
+     '314ab1064af74ddfcf4091dfe9f90fa32cfa4100e8d01fea7b59b019575a7c51'},
+    {'lammps-python-venv.patch': '84d5687aca5df2d288e1c6152843c9f65c6ed11030a1133cceb128c2846fd049'},
 ]
 
 builddependencies = [
-    ('CMake', '3.29.3'),
-    ('pkgconf', '2.2.0'),
-    ('archspec', '0.2.5'),
-    ('PyYAML', '6.0.2'),  # needed for tests
+    ('CMake', '3.27.6'),
+    ('pkgconf', '2.0.3'),
+    ('archspec', '0.2.2'),
 ]
 dependencies = [
-    ('CUDA', '12.6.0', '', SYSTEM),
-    ('UCX-CUDA', '1.16.0', _cuda_suffix),
-    ('NCCL', '2.22.3', _cuda_suffix),
-    ('Python', '3.12.3'),
-    ('libpng', '1.6.43'),
+    ('Python', '3.11.5'),
+    ('libpng', '1.6.40'),
     ('libjpeg-turbo', '3.0.1'),
     ('netCDF', '4.9.2'),
-    ('GSL', '2.8'),
-    ('zlib', '1.3.1'),
+    ('GSL', '2.7'),
+    ('zlib', '1.2.13'),
     ('gzip', '1.13'),
-    ('cURL', '8.7.1'),
-    ('HDF5', '1.14.5'),
+    ('cURL', '8.3.0'),
+    ('HDF5', '1.14.3'),
     ('PCRE', '8.45'),
-    ('libxml2', '2.12.7'),
-    ('FFmpeg', '7.0.2'),
+    ('libxml2', '2.11.5'),
+    ('FFmpeg', '6.0'),
     ('Voro++', '0.4.6'),
-    ('kim-api', '2.4.1'),
+    ('kim-api', '2.3.0'),
     ('Eigen', '3.4.0'),
-    ('PLUMED', '2.9.3'),
-    ('SciPy-bundle', '2024.05'),
+    ('PLUMED', '2.9.2'),
+    ('SciPy-bundle', '2023.11'),
     # VTK package is auto-disabled if this dep is not available
-    ('VTK', '9.3.1'),
+    ('VTK', '9.3.0'),
     # We use a custom build of MDI
-    ('MDI', '1.4.26'),
-    ('mpi4py', '4.0.1'),
-    ('tbb', '2021.13.0'),
-    ('ScaFaCoS', '1.0.4'),
+    ('MDI', '1.4.29'),
+    ('mpi4py', '3.1.5'),
 ]
+if ARCH == 'x86_64':
+    # TBB and ScaFaCos are an optional dependency when building on Intel arch
+    dependencies += [
+        ('tbb', '2021.13.0'),
+        ('ScaFaCoS', '1.0.4'),
+    ]
 
 # To use additional custom configuration options, use the 'configopts' easyconfig parameter
 # See docs and lammps easyblock for more information.
@@ -98,7 +90,6 @@ configopts = ' '.join([
 # include the following extra packages into the build
 general_packages = [
     'AMOEBA',
-    'APIP',
     'ASPHERE',
     'ATC',
     'AWPMD',
@@ -149,7 +140,6 @@ general_packages = [
     'ML-POD',
     'ML-RANN',
     'ML-SNAP',
-    'ML-UEF3',
     'MOFFF',
     'MOLECULE',
     'MOLFILE',
@@ -169,7 +159,6 @@ general_packages = [
     'REACTION',
     'REAXFF',
     'REPLICA',
-    'RHEO',
     'RIGID',
     'SCAFACOS',
     'SHOCK',
@@ -186,13 +175,12 @@ general_packages = [
 
 # Excluded packages due to requiring additional (non-trivial) deps
 # - ADIOS
+# - LATTE
 # - MESONT (requires very large files downloaded during build)
 # - ML-HDNNP (requires N2P2)
 # - ML-QUIP
+# - MSCG
 # - QMMM (setup seems complex)
 
-# hardware-specific option
-# note: only the highest capability will be used
-# cuda_compute_capabilities = ['9.0']
-
+runtest = False
 moduleclass = 'chem'

Updated software `MDI-1.4.29-iompi-2023b.eb`

Diff against MDI-1.4.26-gompi-2024a.eb

easybuild/easyconfigs/m/MDI/MDI-1.4.26-gompi-2024a.eb

diff --git a/easybuild/easyconfigs/m/MDI/MDI-1.4.26-gompi-2024a.eb b/easybuild/easyconfigs/m/MDI/MDI-1.4.29-iompi-2023b.eb
index 6f1d4b5b05..1d06cfb7d1 100644
--- a/easybuild/easyconfigs/m/MDI/MDI-1.4.26-gompi-2024a.eb
+++ b/easybuild/easyconfigs/m/MDI/MDI-1.4.29-iompi-2023b.eb
@@ -3,7 +3,7 @@
 
 easyblock = 'CMakeMake'
 name = 'MDI'
-version = '1.4.26'
+version = '1.4.29'
 
 homepage = 'https://github.com/MolSSI-MDI/MDI_Library'
 description = """The MolSSI Driver Interface (MDI) project provides a
@@ -18,18 +18,17 @@ extensible. Communication between codes is handled by the MDI Library, which
 enables tight coupling between codes using either the MPI or TCP/IP methods.
 """
 
-toolchain = {'name': 'gompi', 'version': '2024a'}
+toolchain = {'name': 'iompi', 'version': '2023b'}
 
-source_urls = ['https://github.com/MolSSI-MDI/MDI_Library/archive']
+source_urls = ['https://github.com/MolSSI-%(name)s/MDI_Library/archive']
 sources = ['v%(version)s.tar.gz']
-checksums = ['8cbd80ae9adf44394b693fe812b8e4e8ca506173b3ca1f31002adbe7eaf61362']
+checksums = ['6fb9ab2cf01c1a88a183bb481313f3131f0afd041ddea7aeacabe857fbdcb6ad']
 
 builddependencies = [
-    ('CMake', '3.29.3'),
+    ('CMake', '3.27.6'),
 ]
-
 dependencies = [
-    ('Python', '3.12.3'),
+    ('Python', '3.11.5'),
 ]
 
 # perform iterative build to get both static and shared libraries

Diff against MDI-1.4.29-gompi-2023b.eb

easybuild/easyconfigs/m/MDI/MDI-1.4.29-gompi-2023b.eb

diff --git a/easybuild/easyconfigs/m/MDI/MDI-1.4.29-gompi-2023b.eb b/easybuild/easyconfigs/m/MDI/MDI-1.4.29-iompi-2023b.eb
index d4321b7ee7..1d06cfb7d1 100644
--- a/easybuild/easyconfigs/m/MDI/MDI-1.4.29-gompi-2023b.eb
+++ b/easybuild/easyconfigs/m/MDI/MDI-1.4.29-iompi-2023b.eb
@@ -18,16 +18,15 @@ extensible. Communication between codes is handled by the MDI Library, which
 enables tight coupling between codes using either the MPI or TCP/IP methods.
 """
 
-toolchain = {'name': 'gompi', 'version': '2023b'}
+toolchain = {'name': 'iompi', 'version': '2023b'}
 
-source_urls = ['https://github.com/MolSSI-MDI/MDI_Library/archive']
+source_urls = ['https://github.com/MolSSI-%(name)s/MDI_Library/archive']
 sources = ['v%(version)s.tar.gz']
 checksums = ['6fb9ab2cf01c1a88a183bb481313f3131f0afd041ddea7aeacabe857fbdcb6ad']
 
 builddependencies = [
     ('CMake', '3.27.6'),
 ]
-
 dependencies = [
     ('Python', '3.11.5'),
 ]

Updated software `mpi4py-3.1.5-iompi-2023b.eb`

Diff against mpi4py-4.1.0-lmpich-2025b.eb

easybuild/easyconfigs/m/mpi4py/mpi4py-4.1.0-lmpich-2025b.eb

diff --git a/easybuild/easyconfigs/m/mpi4py/mpi4py-4.1.0-lmpich-2025b.eb b/easybuild/easyconfigs/m/mpi4py/mpi4py-3.1.5-iompi-2023b.eb
index e30ade7256..03053d9a02 100644
--- a/easybuild/easyconfigs/m/mpi4py/mpi4py-4.1.0-lmpich-2025b.eb
+++ b/easybuild/easyconfigs/m/mpi4py/mpi4py-3.1.5-iompi-2023b.eb
@@ -1,25 +1,21 @@
 easyblock = 'PythonBundle'
 
 name = 'mpi4py'
-version = '4.1.0'
+version = '3.1.5'
 
 homepage = 'https://github.com/mpi4py/mpi4py'
 description = """MPI for Python (mpi4py) provides bindings of the Message Passing Interface (MPI) standard for
  the Python programming language, allowing any Python program to exploit multiple processors."""
 
-toolchain = {'name': 'lmpich', 'version': '2025b'}
-
-builddependencies = [
-    ('Cython', '3.1.2'),
-]
+toolchain = {'name': 'iompi', 'version': '2023b'}
 
 dependencies = [
-    ('Python', '3.13.5'),
+    ('Python', '3.11.5'),
 ]
 
 exts_list = [
     (name, version, {
-        'checksums': ['817492796bce771ccd809a6051cf68d48689815493b567a696ce7679260449cd'],
+        'checksums': ['a706e76db9255135c2fb5d1ef54cb4f7b0e4ad9e33cbada7de27626205f2a153'],
     }),
 ]

Diff against mpi4py-4.1.0-lompi-2025b.eb

easybuild/easyconfigs/m/mpi4py/mpi4py-4.1.0-lompi-2025b.eb

diff --git a/easybuild/easyconfigs/m/mpi4py/mpi4py-4.1.0-lompi-2025b.eb b/easybuild/easyconfigs/m/mpi4py/mpi4py-3.1.5-iompi-2023b.eb
index 7df3e52b16..03053d9a02 100644
--- a/easybuild/easyconfigs/m/mpi4py/mpi4py-4.1.0-lompi-2025b.eb
+++ b/easybuild/easyconfigs/m/mpi4py/mpi4py-3.1.5-iompi-2023b.eb
@@ -1,25 +1,21 @@
 easyblock = 'PythonBundle'
 
 name = 'mpi4py'
-version = '4.1.0'
+version = '3.1.5'
 
 homepage = 'https://github.com/mpi4py/mpi4py'
 description = """MPI for Python (mpi4py) provides bindings of the Message Passing Interface (MPI) standard for
  the Python programming language, allowing any Python program to exploit multiple processors."""
 
-toolchain = {'name': 'lompi', 'version': '2025b'}
-
-builddependencies = [
-    ('Cython', '3.1.2'),
-]
+toolchain = {'name': 'iompi', 'version': '2023b'}
 
 dependencies = [
-    ('Python', '3.13.5'),
+    ('Python', '3.11.5'),
 ]
 
 exts_list = [
     (name, version, {
-        'checksums': ['817492796bce771ccd809a6051cf68d48689815493b567a696ce7679260449cd'],
+        'checksums': ['a706e76db9255135c2fb5d1ef54cb4f7b0e4ad9e33cbada7de27626205f2a153'],
     }),
 ]

Updated software `netCDF-4.9.2-iompi-2023b.eb`

Diff against netCDF-4.9.2-iimpi-2024a.eb

easybuild/easyconfigs/n/netCDF/netCDF-4.9.2-iimpi-2024a.eb

diff --git a/easybuild/easyconfigs/n/netCDF/netCDF-4.9.2-iimpi-2024a.eb b/easybuild/easyconfigs/n/netCDF/netCDF-4.9.2-iompi-2023b.eb
index cef1e542c4..3b018b035f 100644
--- a/easybuild/easyconfigs/n/netCDF/netCDF-4.9.2-iimpi-2024a.eb
+++ b/easybuild/easyconfigs/n/netCDF/netCDF-4.9.2-iompi-2023b.eb
@@ -6,7 +6,7 @@ description = """NetCDF (network Common Data Form) is a set of software librarie
  and machine-independent data formats that support the creation, access, and sharing of array-oriented
  scientific data."""
 
-toolchain = {'name': 'iimpi', 'version': '2024a'}
+toolchain = {'name': 'iompi', 'version': '2023b'}
 toolchainopts = {'pic': True, 'usempi': True}
 
 source_urls = ['https://github.com/Unidata/netcdf-c/archive/']
@@ -20,18 +20,18 @@ checksums = [
 ]
 
 builddependencies = [
-    ('Autotools', '20231222'),
-    ('CMake', '3.31.8'),
-    ('Doxygen', '1.11.0'),
+    ('Autotools', '20220317'),
+    ('CMake', '3.27.6'),
+    ('Doxygen', '1.9.8'),
 ]
 
 dependencies = [
-    ('HDF5', '1.14.5'),
-    ('cURL', '8.7.1'),
+    ('HDF5', '1.14.3'),
+    ('cURL', '8.3.0'),
     ('Szip', '2.1.1'),
-    ('zstd', '1.5.6'),
+    ('zstd', '1.5.5'),
     ('bzip2', '1.0.8'),
-    ('libxml2', '2.12.7'),
+    ('libxml2', '2.11.5'),
 ]
 
 # disable Szip, zlib parallel I/O tests, since these can hang on some systems, e.g. generoso
@@ -53,8 +53,6 @@ configopts = [
 
 # some tests try to start 16 MPI ranks, so we need to allow oversubscription to avoid failing tests
 pretestopts = "OMPI_MCA_rmaps_base_oversubscribe=1 "
-# Avoid failures with "unable to run bstrap_proxy on ..." when using the default "slurm"
-pretestopts += "I_MPI_HYDRA_BOOTSTRAP=ssh "
 
 runtest = 'test'

Diff against netCDF-4.9.3-gompi-2025b.eb

easybuild/easyconfigs/n/netCDF/netCDF-4.9.3-gompi-2025b.eb

diff --git a/easybuild/easyconfigs/n/netCDF/netCDF-4.9.3-gompi-2025b.eb b/easybuild/easyconfigs/n/netCDF/netCDF-4.9.2-iompi-2023b.eb
index e05e8d8d7a..3b018b035f 100644
--- a/easybuild/easyconfigs/n/netCDF/netCDF-4.9.3-gompi-2025b.eb
+++ b/easybuild/easyconfigs/n/netCDF/netCDF-4.9.2-iompi-2023b.eb
@@ -1,47 +1,48 @@
 name = 'netCDF'
-version = '4.9.3'
+version = '4.9.2'
 
 homepage = 'https://www.unidata.ucar.edu/software/netcdf/'
 description = """NetCDF (network Common Data Form) is a set of software libraries
  and machine-independent data formats that support the creation, access, and sharing of array-oriented
  scientific data."""
 
-toolchain = {'name': 'gompi', 'version': '2025b'}
+toolchain = {'name': 'iompi', 'version': '2023b'}
 toolchainopts = {'pic': True, 'usempi': True}
 
-source_urls = ['https://github.com/Unidata/%(namelower)s-c/archive/']
+source_urls = ['https://github.com/Unidata/netcdf-c/archive/']
 sources = ['v%(version)s.tar.gz']
-patches = ['%(name)s-%(version_major_minor)s.0_skip-nasa-test.patch']
+patches = [
+    'netCDF-4.9.0_skip-nasa-test.patch',
+]
 checksums = [
-    {'v4.9.3.tar.gz': '990f46d49525d6ab5dc4249f8684c6deeaf54de6fec63a187e9fb382cc0ffdff'},
+    {'v4.9.2.tar.gz': 'bc104d101278c68b303359b3dc4192f81592ae8640f1aee486921138f7f88cb7'},
     {'netCDF-4.9.0_skip-nasa-test.patch': '19d99e03c048b037dc01f03f5b8ddc910ebaceb076d0f050540d348f26dfcd2a'},
 ]
 
 builddependencies = [
-    ('Autotools', '20250527'),
-    ('CMake', '4.0.3'),
-    ('Doxygen', '1.14.0'),
+    ('Autotools', '20220317'),
+    ('CMake', '3.27.6'),
+    ('Doxygen', '1.9.8'),
 ]
+
 dependencies = [
-    ('HDF5', '1.14.6'),
-    ('cURL', '8.14.1'),
+    ('HDF5', '1.14.3'),
+    ('cURL', '8.3.0'),
     ('Szip', '2.1.1'),
+    ('zstd', '1.5.5'),
     ('bzip2', '1.0.8'),
-    ('libxml2', '2.14.3'),
+    ('libxml2', '2.11.5'),
 ]
 
 # disable Szip, zlib parallel I/O tests, since these can hang on some systems, e.g. generoso
-# see: https://github.com/easybuilders/easybuild-easyconfigs/pull/16834
-# and  https://github.com/easybuilders/easybuild-easyconfigs/pull/17107#issuecomment-1432947172
-preconfigopts = (
-    "sed -i"
-    " -e 's|@MPIEXEC@ -n 4 ./tst_parallel5|echo \"skipped by EasyBuild\"|g'"
-    " -e 's|@MPIEXEC@ -n 4 ./tst_parallel_zlib|echo \"skipped by EasyBuild\"|g'"
-    " -e 's|@MPIEXEC@ -n 4 ./tst_parallel_compress|echo \"skipped by EasyBuild\"|g'"
-    # disable check for H5 plugins
-    " -e '10,23d'"
-    " %(builddir)s/%(namelower)s-c-%(version)s/nc_test4/run_par_test.sh.in &&"
-)
+#  see: https://github.com/easybuilders/easybuild-easyconfigs/pull/16834
+#  and  https://github.com/easybuilders/easybuild-easyconfigs/pull/17107#issuecomment-1432947172
+#  and https://github.com/easybuilders/easybuild-easyconfigs/pull/18523#issuecomment-1675313158
+preconfigopts = ("sed -i -e 's|@MPIEXEC@ -n 16 ./tst_parallel3|echo \"skipped by EasyBuild\"|g'"
+                 " -e 's|@MPIEXEC@ -n 4 ./tst_parallel5|echo \"skipped by EasyBuild\"|g'"
+                 " -e 's|@MPIEXEC@ -n 4 ./tst_parallel_zlib|echo \"skipped by EasyBuild\"|g'"
+                 " -e 's|@MPIEXEC@ -n 4 ./tst_parallel_compress|echo \"skipped by EasyBuild\"|g'"
+                 " %(builddir)s/%(namelower)s-c-%(version)s/nc_test4/run_par_test.sh.in &&")
 
 # make sure both static and shared libs are built
 # and disable "remote" tests that access a unreliable external test server over internet
@@ -51,7 +52,8 @@ configopts = [
 ]
 
 # some tests try to start 16 MPI ranks, so we need to allow oversubscription to avoid failing tests
-pretestopts = "PRTE_MCA_rmaps_default_mapping_policy=:oversubscribe "
+pretestopts = "OMPI_MCA_rmaps_base_oversubscribe=1 "
+
 runtest = 'test'
 
 moduleclass = 'data'

Updated software `PLUMED-2.9.2-iomkl-2023b.eb`

Diff against PLUMED-2.9.4-foss-2025b.eb

easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.4-foss-2025b.eb

diff --git a/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.4-foss-2025b.eb b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-iomkl-2023b.eb
index 18c20e3a5d..4e6251deef 100644
--- a/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.4-foss-2025b.eb
+++ b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-iomkl-2023b.eb
@@ -1,7 +1,7 @@
 easyblock = 'ConfigureMake'
 
 name = 'PLUMED'
-version = '2.9.4'
+version = '2.9.2'
 
 homepage = 'https://www.plumed.org'
 description = """PLUMED is an open source library for free energy calculations in molecular systems which
@@ -11,24 +11,23 @@ description = """PLUMED is an open source library for free energy calculations i
  The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
 """
 
-toolchain = {'name': 'foss', 'version': '2025b'}
+toolchain = {'name': 'iomkl', 'version': '2023b'}
 toolchainopts = {'usempi': 'True'}
 
-source_urls = ['https://github.com/plumed/plumed2/archive']
-sources = ['v%(version)s.tar.gz']
-checksums = ['3068ab5e28cbae38b582d128fecac14c820762244d8eb87ad6030f04f96ecd78']
+source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
+sources = [SOURCE_TGZ]
+checksums = ['6fc23fe31074ad6b7a0eb9e2441fce5b3d92514d0d87206594c59c75e4c83d6e']
 
 builddependencies = [
-    ('xxd', '9.1.1775'),
-    ('Cython', '3.1.2'),
+    ('xxd', '9.1.0307'),
 ]
 
 dependencies = [
-    ('zlib', '1.3.1'),
-    ('GSL', '2.8'),
-    ('Python', '3.13.5'),
-    ('SciPy-bundle', '2025.07'),
-    ('Boost', '1.88.0'),
+    ('zlib', '1.2.13'),
+    ('GSL', '2.7'),
+    ('Python', '3.11.5'),
+    ('SciPy-bundle', '2023.11'),
+    ('Boost', '1.83.0'),
 ]
 
 preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '

Diff against PLUMED-2.9.0-intel-2023a.eb

easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.0-intel-2023a.eb

diff --git a/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.0-intel-2023a.eb b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-iomkl-2023b.eb
index f597f41483..4e6251deef 100644
--- a/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.0-intel-2023a.eb
+++ b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-iomkl-2023b.eb
@@ -1,7 +1,7 @@
 easyblock = 'ConfigureMake'
 
 name = 'PLUMED'
-version = '2.9.0'
+version = '2.9.2'
 
 homepage = 'https://www.plumed.org'
 description = """PLUMED is an open source library for free energy calculations in molecular systems which
@@ -11,23 +11,23 @@ description = """PLUMED is an open source library for free energy calculations i
  The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
 """
 
-toolchain = {'name': 'intel', 'version': '2023a'}
+toolchain = {'name': 'iomkl', 'version': '2023b'}
 toolchainopts = {'usempi': 'True'}
 
 source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
 sources = [SOURCE_TGZ]
-checksums = ['534db9ccb9446844f3e99ecdff091ad79c014ce9c4afe212c1536e19f85ab0d1']
+checksums = ['6fc23fe31074ad6b7a0eb9e2441fce5b3d92514d0d87206594c59c75e4c83d6e']
 
 builddependencies = [
-    ('xxd', '9.0.2112'),
+    ('xxd', '9.1.0307'),
 ]
 
 dependencies = [
     ('zlib', '1.2.13'),
     ('GSL', '2.7'),
-    ('Python', '3.11.3'),
-    ('SciPy-bundle', '2023.07'),
-    ('Boost', '1.82.0'),
+    ('Python', '3.11.5'),
+    ('SciPy-bundle', '2023.11'),
+    ('Boost', '1.83.0'),
 ]
 
 preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '
@@ -43,7 +43,7 @@ sanity_check_paths = {
     'dirs': [],
 }
 
-sanity_check_commands = ["python -c 'import plumed'"]
+sanity_check_commands = ["python -s -c 'import plumed'"]
 
 modextrapaths = {
     'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT,

Updated software `ScaFaCoS-1.0.4-iomkl-2023b.eb`

Diff against ScaFaCoS-1.0.4-foss-2025b.eb

easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2025b.eb

diff --git a/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2025b.eb b/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-iomkl-2023b.eb
index b8c6e48eaf..4c54cec16f 100644
--- a/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2025b.eb
+++ b/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-iomkl-2023b.eb
@@ -4,28 +4,30 @@ name = 'ScaFaCoS'
 version = '1.0.4'
 
 homepage = 'http://www.scafacos.de/'
-description = """ScaFaCoS is a library of scalable fast coulomb solvers."""
+description = "ScaFaCoS is a library of scalable fast coulomb solvers."
 
-toolchain = {'name': 'foss', 'version': '2025b'}
-toolchainopts = {'usempi': True, 'extra_cflags': '-Wno-implicit-function-declaration'}
+toolchain = {'name': 'iomkl', 'version': '2023b'}
+toolchainopts = {'usempi': True}
 
-source_urls = ['https://github.com/%(namelower)s/%(namelower)s/releases/download/v%(version)s']
+source_urls = ['https://github.com/scafacos/scafacos/releases/download/v%(version)s']
 sources = [SOURCELOWER_TAR_GZ]
+patches = ['ax_cxx_library_ldflags_intel_fix.patch']
 checksums = [
-    '6634c4202e825e771d1dd75bbe9cac5cee41136c87653fde98fbd634681c1be6',  # scafacos-1.0.1.tar.gz
+    {'scafacos-1.0.4.tar.gz': '6634c4202e825e771d1dd75bbe9cac5cee41136c87653fde98fbd634681c1be6'},
+    {'ax_cxx_library_ldflags_intel_fix.patch': 'f5be905035c41838a4e570844244952d9f40a025806ee881582991491cfb2600'},
 ]
 
 builddependencies = [
-    ('Autotools', '20250527'),
-    ('pkgconf', '2.4.3'),
+    ('Autotools', '20220317'),
+    ('pkgconf', '2.0.3'),
 ]
 
 dependencies = [
     ('GMP', '6.3.0'),
-    ('GSL', '2.8'),
+    ('GSL', '2.7'),
 ]
 
-preconfigopts = 'unset F77 && '
+preconfigopts = 'unset F77 && mkdir ./lib/fmm/armci/compat && autoreconf -fiv && '
 
 configopts = 'FCFLAGS="-fallow-argument-mismatch $FCFLAGS" '
 configopts += '--enable-shared --enable-static --disable-doc '

Diff against ScaFaCoS-1.0.4-foss-2024a.eb

easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2024a.eb

diff --git a/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2024a.eb b/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-iomkl-2023b.eb
index a28b6d186c..4c54cec16f 100644
--- a/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2024a.eb
+++ b/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-iomkl-2023b.eb
@@ -4,28 +4,30 @@ name = 'ScaFaCoS'
 version = '1.0.4'
 
 homepage = 'http://www.scafacos.de/'
-description = """ScaFaCoS is a library of scalable fast coulomb solvers."""
+description = "ScaFaCoS is a library of scalable fast coulomb solvers."
 
-toolchain = {'name': 'foss', 'version': '2024a'}
+toolchain = {'name': 'iomkl', 'version': '2023b'}
 toolchainopts = {'usempi': True}
 
-source_urls = ['https://github.com/%(namelower)s/%(namelower)s/releases/download/v%(version)s']
+source_urls = ['https://github.com/scafacos/scafacos/releases/download/v%(version)s']
 sources = [SOURCELOWER_TAR_GZ]
+patches = ['ax_cxx_library_ldflags_intel_fix.patch']
 checksums = [
-    '6634c4202e825e771d1dd75bbe9cac5cee41136c87653fde98fbd634681c1be6',  # scafacos-1.0.1.tar.gz
+    {'scafacos-1.0.4.tar.gz': '6634c4202e825e771d1dd75bbe9cac5cee41136c87653fde98fbd634681c1be6'},
+    {'ax_cxx_library_ldflags_intel_fix.patch': 'f5be905035c41838a4e570844244952d9f40a025806ee881582991491cfb2600'},
 ]
 
 builddependencies = [
-    ('Autotools', '20231222'),
-    ('pkgconf', '2.2.0'),
+    ('Autotools', '20220317'),
+    ('pkgconf', '2.0.3'),
 ]
 
 dependencies = [
     ('GMP', '6.3.0'),
-    ('GSL', '2.8'),
+    ('GSL', '2.7'),
 ]
 
-preconfigopts = 'unset F77 && '
+preconfigopts = 'unset F77 && mkdir ./lib/fmm/armci/compat && autoreconf -fiv && '
 
 configopts = 'FCFLAGS="-fallow-argument-mismatch $FCFLAGS" '
 configopts += '--enable-shared --enable-static --disable-doc '

Updated software `VTK-9.3.0-iomkl-2023b.eb`

Diff against VTK-9.5.2-foss-2025b.eb

easybuild/easyconfigs/v/VTK/VTK-9.5.2-foss-2025b.eb

diff --git a/easybuild/easyconfigs/v/VTK/VTK-9.5.2-foss-2025b.eb b/easybuild/easyconfigs/v/VTK/VTK-9.3.0-iomkl-2023b.eb
index a59133fff7..2f9f8c930d 100644
--- a/easybuild/easyconfigs/v/VTK/VTK-9.5.2-foss-2025b.eb
+++ b/easybuild/easyconfigs/v/VTK/VTK-9.3.0-iomkl-2023b.eb
@@ -1,7 +1,13 @@
+# #
+# Authors::
+# * Fotis Georgatos <fotis@cern.ch>
+# * Robert Mijakovic <robert.mijakovic@lxp.lu>
+# #
+
 easyblock = 'CMakeNinja'
 
 name = 'VTK'
-version = '9.5.2'
+version = '9.3.0'
 
 homepage = 'https://www.vtk.org'
 description = """The Visualization Toolkit (VTK) is an open-source, freely available software system for
@@ -10,7 +16,7 @@ description = """The Visualization Toolkit (VTK) is an open-source, freely avail
  algorithms including: scalar, vector, tensor, texture, and volumetric methods; and advanced modeling techniques
  such as: implicit modeling, polygon reduction, mesh smoothing, cutting, contouring, and Delaunay triangulation."""
 
-toolchain = {'name': 'foss', 'version': '2025b'}
+toolchain = {'name': 'iomkl', 'version': '2023b'}
 toolchainopts = {'usempi': True}
 
 source_urls = ['https://www.vtk.org/files/release/%(version_major_minor)s']
@@ -20,42 +26,42 @@ sources = [
 ]
 patches = [('vtk-version.egg-info', '.')]
 checksums = [
-    {'VTK-9.5.2.tar.gz': 'cee64b98d270ff7302daf1ef13458dff5d5ac1ecb45d47723835f7f7d562c989'},
-    {'VTKData-9.5.2.tar.gz': '3f708e709b9e35e2dd62b105bb430dc15f5f46b79f2509ea9e1411ca3dc2eb5d'},
+    {'VTK-9.3.0.tar.gz': 'fdc7b9295225b34e4fdddc49cd06e66e94260cb00efee456e0f66568c9681be9'},
+    {'VTKData-9.3.0.tar.gz': 'f82142dd327e995c9536c1003e1370bb4092c96f23edb8119d16d2411ef35dc3'},
     {'vtk-version.egg-info': '787b82415ae7a4a1f815b4db0e25f7abc809a05fc85d7d219627f3a7e5d3867b'},
 ]
 
 builddependencies = [
-    ('CMake', '4.0.3'),
-    ('Ninja', '1.13.0'),
+    ('CMake', '3.27.6'),
+    ('Ninja', '1.11.1'),
 ]
 
 dependencies = [
-    ('Python', '3.13.5'),
-    ('SciPy-bundle', '2025.07'),
-    ('XZ', '5.8.1'),
-    ('X11', '20250608'),
-    ('Qt6', '6.9.3'),
-    ('OpenGL', '2025.09'),
+    ('Python', '3.11.5'),
+    ('SciPy-bundle', '2023.11'),
+    ('XZ', '5.4.4'),
+    ('libGLU', '9.0.3'),
+    ('X11', '20231019'),
+    ('Qt5', '5.15.13'),
 ]
 
-configopts = ' '.join([
-    # OpenGL
-    f"-DOPENGL_glu_LIBRARY=$EBROOTOPENGL/lib/libGLU.{SHLIB_EXT}",
-    f"-DOPENGL_gl_LIBRARY=$EBROOTOPENGL/lib/libGL.{SHLIB_EXT}",
-    "-DOPENGL_INCLUDE_DIR=$EBROOTOPENGL/include",
-    # Python
-    "-DVTK_WRAP_PYTHON=ON -DVTK_PYTHON_VERSION=3 -DVTK_PYTHON_OPTIONAL_LINK=OFF",
-    "-DPython3_EXECUTABLE=$EBROOTPYTHON/bin/python3",
-    "-DPython3_INCLUDE_DIR=$EBROOTPYTHON/include/python%(pyshortver)s",
-    "-DPython3_LIBRARY=$EBROOTPYTHON/lib/libpython%(pyshortver)s.so",
-    # Other
-    "-DVTK_USE_MPI=ON",
-    "-DVTK_QT_VERSION=6",
-    "-DQt6_DIR=$EBROOTQT6",
-    "-DVTK_MODULE_ENABLE_VTK_GuiSupportQt=YES",
-    "-DVTK_MODULE_ENABLE_VTK_ViewsQt=YES",
-])
+separate_build_dir = True
+
+# OpenGL
+configopts = "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT
+configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT
+configopts += "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include "
+# Python
+configopts += "-DVTK_WRAP_PYTHON=ON -DVTK_PYTHON_VERSION=3 -DVTK_PYTHON_OPTIONAL_LINK=OFF "
+configopts += "-DPython3_EXECUTABLE=$EBROOTPYTHON/bin/python3 "
+configopts += "-DPython3_INCLUDE_DIR=$EBROOTPYTHON/include/python%(pyshortver)s "
+configopts += "-DPython3_LIBRARY=$EBROOTPYTHON/lib/libpython%(pyshortver)s.so "
+# Other
+configopts += "-DVTK_USE_MPI=ON "
+configopts += "-DVTK_QT_VERSION=5 "
+configopts += "-DQt5_DIR=$EBROOTQT5 "
+configopts += "-DVTK_MODULE_ENABLE_VTK_GuiSupportQt=YES "
+configopts += "-DVTK_MODULE_ENABLE_VTK_ViewsQt=YES"
 
 preinstallopts = "export PYTHONPATH=%(installdir)s/lib/python%(pyshortver)s/site-packages:$PYTHONPATH && "

Diff against VTK-9.5.0-foss-2025a.eb

easybuild/easyconfigs/v/VTK/VTK-9.5.0-foss-2025a.eb

diff --git a/easybuild/easyconfigs/v/VTK/VTK-9.5.0-foss-2025a.eb b/easybuild/easyconfigs/v/VTK/VTK-9.3.0-iomkl-2023b.eb
index 6649dee1f4..2f9f8c930d 100644
--- a/easybuild/easyconfigs/v/VTK/VTK-9.5.0-foss-2025a.eb
+++ b/easybuild/easyconfigs/v/VTK/VTK-9.3.0-iomkl-2023b.eb
@@ -1,13 +1,13 @@
-##
+# #
 # Authors::
 # * Fotis Georgatos <fotis@cern.ch>
 # * Robert Mijakovic <robert.mijakovic@lxp.lu>
-##
+# #
 
 easyblock = 'CMakeNinja'
 
 name = 'VTK'
-version = '9.5.0'
+version = '9.3.0'
 
 homepage = 'https://www.vtk.org'
 description = """The Visualization Toolkit (VTK) is an open-source, freely available software system for
@@ -16,7 +16,7 @@ description = """The Visualization Toolkit (VTK) is an open-source, freely avail
  algorithms including: scalar, vector, tensor, texture, and volumetric methods; and advanced modeling techniques
  such as: implicit modeling, polygon reduction, mesh smoothing, cutting, contouring, and Delaunay triangulation."""
 
-toolchain = {'name': 'foss', 'version': '2025a'}
+toolchain = {'name': 'iomkl', 'version': '2023b'}
 toolchainopts = {'usempi': True}
 
 source_urls = ['https://www.vtk.org/files/release/%(version_major_minor)s']
@@ -26,26 +26,27 @@ sources = [
 ]
 patches = [('vtk-version.egg-info', '.')]
 checksums = [
-    {'VTK-9.5.0.tar.gz': '04ae86246b9557c6b61afbc534a6df099244fbc8f3937f82e6bc0570953af87d'},
-    {'VTKData-9.5.0.tar.gz': '91cd3dd6382430e7cabbec8969f2ef0f8e9cb23ca50e7b0a7018a429e6695caf'},
+    {'VTK-9.3.0.tar.gz': 'fdc7b9295225b34e4fdddc49cd06e66e94260cb00efee456e0f66568c9681be9'},
+    {'VTKData-9.3.0.tar.gz': 'f82142dd327e995c9536c1003e1370bb4092c96f23edb8119d16d2411ef35dc3'},
     {'vtk-version.egg-info': '787b82415ae7a4a1f815b4db0e25f7abc809a05fc85d7d219627f3a7e5d3867b'},
 ]
 
 builddependencies = [
-    ('CMake', '3.31.3'),
-    ('Ninja', '1.12.1'),
+    ('CMake', '3.27.6'),
+    ('Ninja', '1.11.1'),
 ]
 
 dependencies = [
-    ('Python', '3.13.1'),
-    ('SciPy-bundle', '2025.06'),
-    ('XZ', '5.6.3'),
+    ('Python', '3.11.5'),
+    ('SciPy-bundle', '2023.11'),
+    ('XZ', '5.4.4'),
     ('libGLU', '9.0.3'),
-    ('X11', '20250521'),
-    ('Qt6', '6.9.3'),
-    ('Mesa', '25.1.3'),
+    ('X11', '20231019'),
+    ('Qt5', '5.15.13'),
 ]
 
+separate_build_dir = True
+
 # OpenGL
 configopts = "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT
 configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT
@@ -57,8 +58,8 @@ configopts += "-DPython3_INCLUDE_DIR=$EBROOTPYTHON/include/python%(pyshortver)s
 configopts += "-DPython3_LIBRARY=$EBROOTPYTHON/lib/libpython%(pyshortver)s.so "
 # Other
 configopts += "-DVTK_USE_MPI=ON "
-configopts += "-DVTK_QT_VERSION=6 "
-configopts += "-DQt6_DIR=$EBROOTQT6 "
+configopts += "-DVTK_QT_VERSION=5 "
+configopts += "-DQt5_DIR=$EBROOTQT5 "
 configopts += "-DVTK_MODULE_ENABLE_VTK_GuiSupportQt=YES "
 configopts += "-DVTK_MODULE_ENABLE_VTK_ViewsQt=YES"
 
@@ -83,8 +84,8 @@ sanity_check_paths = {
 }
 
 sanity_check_commands = [
-    "python -c 'import %(namelower)s'",
-    "python -c 'import pkg_resources; pkg_resources.get_distribution(\"vtk\")'",
+    "python -s -c 'import %(namelower)s'",
+    "python -s -c 'import pkg_resources; pkg_resources.get_distribution(\"vtk\")'",
     # make sure that VTK Python libraries link to libpython (controlled via DVTK_PYTHON_OPTIONAL_LINK=OFF),
     # see https://gitlab.kitware.com/vtk/vtk/-/issues/17881
     "ldd $EBROOTVTK/lib/libvtkPythonContext2D-%%(version_major_minor)s.%s | grep /libpython" % SHLIB_EXT,

easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-iomkl-2023b-kokkos.eb

…asyconfigs into 20250812191702_new_pr_LAMMPS29Aug2024_update2

Crivella · 2025-12-17T16:01:42Z

Test report by @Crivella
FAILED
Build succeeded for 14 out of 15 (total: 1 hour 14 mins 33 secs) (8 easyconfigs in total)
crivella-desktop - Linux Ubuntu 22.04.5 LTS (Jammy Jellyfish), x86_64, 13th Gen Intel(R) Core(TM) i9-13900K (skylake), Python 3.11.14
See https://gist.github.com/Crivella/3ef8d5a54195023cf4f1b1588147688e for a full test report.

New patch, checksum, mpi4py dep, and disable tests Tests would require several other dependencies built with intel.

Crivella

Align PR with

#24931

easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-iomkl-2023b-kokkos.eb

easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-iomkl-2023b.eb

easybuild/easyconfigs/v/VTK/VTK-9.3.0-iomkl-2023b.eb

Crivella

Other fixes for CI

easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-iomkl-2023b.eb

easybuild/easyconfigs/v/VTK/VTK-9.3.0-iomkl-2023b.eb

Co-authored-by: Davide Grassano <34096612+Crivella@users.noreply.github.com>

Crivella · 2026-01-07T12:14:52Z

Test report by @Crivella
SUCCESS
Build succeeded for 9 out of 9 (total: 1 hour 9 mins 26 secs) (9 easyconfigs in total)
crivella-desktop - Linux Ubuntu 22.04.5 LTS (Jammy Jellyfish), x86_64, 13th Gen Intel(R) Core(TM) i9-13900K (skylake), Python 3.11.14
See https://gist.github.com/Crivella/a96e2e0eff2f55109336da54579fb52f for a full test report.

Crivella

This patch should not be rquired anymore with Autoconf rebuilt after

#24693

easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-iomkl-2023b.eb

easybuild/easyconfigs/s/ScaFaCoS/ax_cxx_library_ldflags_intel_fix.patch

Co-authored-by: Davide Grassano <34096612+Crivella@users.noreply.github.com>

Crivella · 2026-01-07T13:20:44Z

@boegelbot please test @ jsc-zen3

boegelbot · 2026-01-07T13:30:09Z

@Crivella: 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=23655 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23655 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9344

Test results coming soon (I hope)...

Details

- notification for comment with ID 3718853781 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 · 2026-01-07T15:19:59Z

Test report by @boegelbot
FAILED
Build succeeded for 7 out of 10 (total: 1 hour 49 mins 23 secs) (9 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.7, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.23
See https://gist.github.com/boegelbot/a49188b389521f7a47eb4f175f98172c for a full test report.

Crivella · 2026-01-08T14:01:59Z

@boegelbot please test @ jsc-zen3

boegelbot · 2026-01-08T14:10:12Z

@Crivella: 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=23655 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23655 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9349

Test results coming soon (I hope)...

Details

- notification for comment with ID 3724016446 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 · 2026-01-08T15:55:09Z

Test report by @boegelbot
FAILED
Build succeeded for 8 out of 9 (total: 1 hour 44 mins 34 secs) (9 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.7, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.23
See https://gist.github.com/boegelbot/acf74dbde63844186d9f1e9efa561dc0 for a full test report.

lorisercole · 2026-01-14T16:53:04Z

Looks like #24693 did not solve the issue completely. I'm reapplying the patch to Scafacos

Crivella · 2026-01-14T17:03:03Z

@boegelbot please test @ jsc-zen3

boegelbot · 2026-01-14T17:10:13Z

@Crivella: 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=23655 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23655 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9398

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).

boegelbot · 2026-01-14T18:53:55Z

Test report by @boegelbot
FAILED
Build succeeded for 8 out of 9 (total: 1 hour 43 mins 20 secs) (9 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.7, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.23
See https://gist.github.com/boegelbot/aa943ddb0d6b0e19c78d2716d51943fd for a full test report.

lorisercole · 2026-01-19T14:18:55Z

I stumbled upon this issue while rebuilding LAMMPS with the newest EB: #25089
I added a commit that fixes this problem.

However, I am not able to reproduce the error reported by the bot:

/project/def-maintainers/boegelbot/rocky9/zen3/software/binutils/2.40-GCCcore-13.2.0/bin/ld: cannot find -loopopt=1: No such file or directory
icpx: error: linker command failed with exit code 1 (use -v to see invocation)
make[2]: *** [CMakeFiles/lammps.dir/build.make:26524: liblammps.so.0] Error 1
make[2]: Leaving directory '/tmp/boegelbot/LAMMPS/29Aug2024_update2/iomkl-2023b-kokkos/easybuild_obj'

Use system packages in virtual environment, and constrain version of `build<1.4`. Fixes easybuilders#25089

adding easyconfigs: LAMMPS-29Aug2024_update2-iomkl-2023b-kokkos.eb, H…

6808426

…DF5-1.14.3-iompi-2023b.eb, kim-api-2.3.0-intel-compilers-2023.2.1.eb, MDI-1.4.29-iompi-2023b.eb, netCDF-4.9.2-iompi-2023b.eb, PLUMED-2.9.2-iomkl-2023b.eb, VTK-9.3.0-iomkl-2023b.eb

github-actions bot added the update label Aug 12, 2025

Thyre added the 2023b label Aug 13, 2025

Thyre reviewed Aug 13, 2025

View reviewed changes

easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-iomkl-2023b-kokkos.eb Outdated Show resolved Hide resolved

lorisercole and others added 3 commits August 13, 2025 14:10

Fix style

2599a69

Patch ScaFaCoS for Intel tc and add it to LAMMPS

6b141a8

Merge branch 'develop' of https://github.com/easybuilders/easybuild-e…

9f2c1fa

…asyconfigs into 20250812191702_new_pr_LAMMPS29Aug2024_update2

Update easyconfig with latest fixes

4b757b4

New patch, checksum, mpi4py dep, and disable tests Tests would require several other dependencies built with intel.

Crivella requested changes Jan 7, 2026

View reviewed changes

easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-iomkl-2023b.eb Outdated Show resolved Hide resolved

easybuild/easyconfigs/v/VTK/VTK-9.3.0-iomkl-2023b.eb Outdated Show resolved Hide resolved

Apply suggestions from code review

da4b73f

Co-authored-by: Davide Grassano <34096612+Crivella@users.noreply.github.com>

Crivella requested changes Jan 7, 2026

View reviewed changes

easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-iomkl-2023b.eb Show resolved Hide resolved

easybuild/easyconfigs/s/ScaFaCoS/ax_cxx_library_ldflags_intel_fix.patch Show resolved Hide resolved

lorisercole and others added 2 commits January 7, 2026 14:18

Delete patch

9ea6bfd

Apply suggestions from code review

f503083

Co-authored-by: Davide Grassano <34096612+Crivella@users.noreply.github.com>

Fix HDF5 checksums

73cf782

lorisercole force-pushed the 20250812191702_new_pr_LAMMPS29Aug2024_update2 branch from 4127231 to 73cf782 Compare January 8, 2026 13:20

Reapply patch ScaFaCoS for Intel tc

985395c

lorisercole mentioned this pull request Jan 20, 2026

Build failure in LAMMPS (e.g. LAMMPS-29Aug2024-foss-2023b-kokkos.eb) due to usage of venv #25089

Closed

lorisercole force-pushed the 20250812191702_new_pr_LAMMPS29Aug2024_update2 branch from 447257f to 200d4d9 Compare January 20, 2026 16:10

Patch LAMMPS python setup

707c6c7

Use system packages in virtual environment, and constrain version of `build<1.4`. Fixes easybuilders#25089

lorisercole force-pushed the 20250812191702_new_pr_LAMMPS29Aug2024_update2 branch from 200d4d9 to 707c6c7 Compare January 20, 2026 16:12

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lorisercole commented Aug 12, 2025 • edited Loading Uh oh! There was an error while loading. Please reload this page.

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Updated software HDF5-1.14.3-iompi-2023b.eb

Updated software kim-api-2.3.0-intel-compilers-2023.2.1.eb

Updated software LAMMPS-29Aug2024_update2-iomkl-2023b-kokkos.eb

Updated software MDI-1.4.29-iompi-2023b.eb

Updated software mpi4py-3.1.5-iompi-2023b.eb

Updated software netCDF-4.9.2-iompi-2023b.eb

Updated software PLUMED-2.9.2-iomkl-2023b.eb

Updated software ScaFaCoS-1.0.4-iomkl-2023b.eb

Updated software VTK-9.3.0-iomkl-2023b.eb

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lorisercole commented Jan 19, 2026

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lorisercole commented Aug 12, 2025 •

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github-actions bot commented Aug 12, 2025 •

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Updated software `HDF5-1.14.3-iompi-2023b.eb`

Updated software `kim-api-2.3.0-intel-compilers-2023.2.1.eb`

Updated software `LAMMPS-29Aug2024_update2-iomkl-2023b-kokkos.eb`

Updated software `MDI-1.4.29-iompi-2023b.eb`

Updated software `mpi4py-3.1.5-iompi-2023b.eb`

Updated software `netCDF-4.9.2-iompi-2023b.eb`

Updated software `PLUMED-2.9.2-iomkl-2023b.eb`

Updated software `ScaFaCoS-1.0.4-iomkl-2023b.eb`

Updated software `VTK-9.3.0-iomkl-2023b.eb`