fix

b/BLIS/BLIS-0.9.0-GCC-12.2.0.eb

@@ -0,0 +1,45 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'ConfigureMake'
+
+name = 'BLIS'
+version = '0.9.0'
+
+homepage = 'https://github.com/flame/blis/'
+description = """BLIS is a portable software framework for instantiating high-performance
+BLAS-like dense linear algebra libraries."""
+
+toolchain = {'name': 'GCC', 'version': '12.2.0'}
+
+source_urls = ['https://github.com/flame/blis/archive/']
+sources = ['%(version)s.tar.gz']
+patches = [
+#    '%(name)s-%(version)s_disable_power9_kernels.patch',
+    '%(name)s-%(version)s_enable_ppc_autodetect.patch',
+]
+checksums = [
+    '1135f664be7355427b91025075562805cdc6cc730d3173f83533b2c5dcc2f308',  # 0.9.0.tar.gz
+    # BLIS-0.9.0_disable_power9_kernels.patch
+#    'ed7a326bc5c5c21c42faefbec2fd7be609d1c7236981b466475edace39307279',
+    # BLIS-0.9.0_enable_ppc_autodetect.patch
+    'f373fb252c0d14036fb631f048091976cceb02abb3e570a97fbaeac2fbb12328',
+]
+builddependencies = [
+    ('Python', '3.10.8', '-bare'),
+    ('Perl', '5.36.0'),
+]
+
+configopts = '--enable-cblas --enable-threading=openmp --enable-shared CC="$CC" auto'
+
+runtest = 'check'
+
+sanity_check_paths = {
+    'files': ['include/blis/cblas.h', 'include/blis/blis.h',
+              'lib/libblis.a', 'lib/libblis.%s' % SHLIB_EXT],
+    'dirs': [],
+}
+
+modextrapaths = {'CPATH': 'include/blis'}
+
+moduleclass = 'numlib'

f/FlexiBLAS/FlexiBLAS-3.2.1-GCC-12.2.0.eb

@@ -0,0 +1,61 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'Bundle'
+
+name = 'FlexiBLAS'
+version = '3.2.1'
+
+homepage = 'https://gitlab.mpi-magdeburg.mpg.de/software/flexiblas-release'
+description = """FlexiBLAS is a wrapper library that enables the exchange of the BLAS and LAPACK implementation
+used by a program without recompiling or relinking it."""
+
+toolchain = {'name': 'GCC', 'version': '12.2.0'}
+local_extra_flags = "-fstack-protector-strong -fstack-clash-protection"
+toolchainopts = {'pic': True, 'extra_cflags': local_extra_flags, 'extra_fflags': local_extra_flags}
+
+builddependencies = [
+    ('CMake', '3.24.3'),
+    ('Python', '3.10.8', '-bare'),  # required for running the tests
+    ('BLIS', '0.9.0'),
+]
+
+dependencies = [
+    ('OpenBLAS', '0.3.21'),
+]
+
+# note: first listed backend will be used as default by FlexiBLAS,
+# unless otherwise specified via easyconfig parameter flexiblas_default
+local_backends = ['OpenBLAS', 'BLIS']
+
+# imkl supplies its backend via the imkl module, not as a dependency
+if ARCH == 'x86_64':
+    local_backends.append('imkl')
+
+default_component_specs = {'start_dir': '%(namelower)s-%(version)s'}
+sanity_check_all_components = True
+
+# Also build and install LAPACKE, which FlexiBLAS does not support yet
+components = [
+    (name, version, {
+        'source_urls': ['https://github.com/mpimd-csc/flexiblas/releases/download/v%(version)s/'],
+        'sources': [SOURCELOWER_TAR_GZ],
+        'checksums': ['5be7e508e2dbb751b3bf372639d8e82a11f79e9ef6cbf243b64981c24a5703cf'],
+        'backends': local_backends,
+    }),
+    ('LAPACK', '3.10.1', {
+        'easyblock': 'CMakeMake',
+        'source_urls': ['https://github.com/Reference-LAPACK/lapack/archive/'],
+        'sources': ['v%(version)s.tar.gz'],
+        'checksums': ['cd005cd021f144d7d5f7f33c943942db9f03a28d110d6a3b80d718a295f7f714'],
+        'configopts': ('-DBUILD_SHARED_LIBS=ON -DUSE_OPTIMIZED_BLAS=ON -DLAPACKE=ON '
+                       '-DUSE_OPTIMIZED_LAPACK=ON -DBUILD_DEPRECATED=ON '
+                       '-DCMAKE_INSTALL_INCLUDEDIR=%(installdir)s/include/flexiblas'),
+        'sanity_check_paths': {
+            'files': ['lib/liblapacke.%s' % SHLIB_EXT, 'include/flexiblas/lapacke.h'],
+            'dirs': [],
+        },
+    }),
+]
+
+moduleclass = 'lib'

g/gettext/gettext-0.21.1.eb

@@ -0,0 +1,41 @@
+# IT4Innovations
+# LK 2024
+
+easyblock = 'ConfigureMake'
+
+name = 'gettext'
+version = '0.21.1'
+
+homepage = 'https://www.gnu.org/software/gettext/'
+description = """GNU 'gettext' is an important step for the GNU Translation Project, as it is an asset on which we may
+build many other steps. This package offers to programmers, translators, and even users, a well integrated set of tools
+and documentation"""
+
+# This is a basic stripped down version of gettext without any
+# dependencies on other packages used as initial builddep for XZ
+# It is the first step in the cyclic dependency chain of
+# XZ -> libxml2 -> gettext -> XZ
+
+toolchain = SYSTEM
+
+source_urls = [GNU_SOURCE]
+sources = [SOURCE_TAR_GZ]
+checksums = ['e8c3650e1d8cee875c4f355642382c1df83058bd5a11ee8555c0cf276d646d45']
+
+dependencies = [
+    ('ncurses', '6.3'),
+]
+
+configopts = '--without-emacs --with-included-libxml --without-xz --without-bzip2'
+
+sanity_check_paths = {
+    'files': ['bin/gettext', 'lib/libgettextpo.a', 'lib/libgettextpo.%s' % SHLIB_EXT],
+    'dirs': ['include'],
+}
+
+sanity_check_commands = [
+    "gettext --help",
+    "msginit --help",
+]
+
+moduleclass = 'tools'

h/HDF5/HDF5-1.14.0-NVHPC-23.5.eb

@@ -0,0 +1,27 @@
+# IT4Innovations
+# LK 2023
+
+name = 'HDF5'
+version = '1.14.0'
+
+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': 'NVHPC', 'version': '23.5'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['a571cc83efda62e1a51a0a912dd916d01895801c5025af91669484a1575a6ef4']
+
+configopts = '--enable-fortran --enable-fortran 2003 --enable-cxx --enable-parallel --enable-unsupported --enable-shared'
+
+dependencies = [
+    ('OpenMPI', '4.1.5', '-CUDA-12.2.0'),
+    ('zlib', '1.2.12'),
+    ('Szip', '2.1.1'),
+]
+
+moduleclass = 'data'

j/JUBE/JUBE-2.6.1.eb

@@ -0,0 +1,34 @@
+easyblock = "VersionIndependentPythonPackage"
+
+name = "JUBE"
+version = "2.6.1"
+
+homepage = "https://www.fz-juelich.de/jsc/jube"
+description = """The JUBE benchmarking environment provides a script based
+framework to easily create benchmark sets, run those sets on different
+computer systems and evaluate the results.
+"""
+
+toolchain = SYSTEM
+
+source_urls = ['https://apps.fz-juelich.de/jsc/jube/jube2/download.php?file=']
+sources = [SOURCE_TAR_GZ]
+checksums = ['348ebeb4db0ea56889a5d13bf49e394fccc0992f620e8c0c61c40185db13ad64']
+
+options = {'modulename': 'jube2'}
+
+sanity_check_paths = {
+    'files': ['bin/jube'],
+    'dirs': [],
+}
+
+sanity_check_commands = ['jube --version']
+
+modextrapaths = {
+    'JUBE_INCLUDE_PATH': 'share/jube/platform/slurm'
+}
+
+modluafooter = 'execute {cmd=\'eval "$(jube complete)"\',modeA={"load"}}'
+
+moduleclass = 'tools'
+

m/memkind/memkind-1.14.0-GCCcore-11.3.0.eb

@@ -0,0 +1,37 @@
+easyblock = 'ConfigureMake'
+
+name = 'memkind'
+version = '1.14.0'
+
+homepage = 'http://memkind.github.io'
+description = """User Extensible Heap Manager built on top of jemalloc which enables control of memory characteristics 
+and a partitioning of the heap between kinds of memory.
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '11.3.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/memkind/memkind/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['ab366b20b5a87ea655483631fc762ba6eb59eb6c3a08652e643f1ee3f06a6a12']
+
+builddependencies = [
+    ('binutils', '2.38'),
+    # ('Coreutils', '8.27'),  # needed to ensure that ./build_jemalloc.sh works properly
+    ('Autotools', '20220317'),  # needed to ensure that ./build_jemalloc.sh works properly
+]
+
+dependencies = [
+    # ('tbb', '2017_U5'),  # optional, to enable the tbb heap manager
+    ('numactl', '2.0.14')
+]
+
+# preconfigopts = './build_jemalloc.sh && ./autogen.sh && '
+preconfigopts = './autogen.sh && '
+
+sanity_check_paths = {
+    'files': ["include/memkind.h", "lib/libmemkind.%s" % SHLIB_EXT],
+    'dirs': [],
+}
+
+moduleclass = 'lib'

n/NCCL/NCCL-2.18.3-CUDA-12.2.0.eb

@@ -21,10 +21,6 @@ dependencies = [
 #    ('UCX-CUDA', '1.14.1', versionsuffix, ('GCCcore', '12.2.0')),
 ]
 
-import os
-if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
-   cuda_compute_capabilities = ['8.0'] # A100
-else:
-   cuda_compute_capabilities = ['7.0'] # V100
+cuda_compute_capabilities = ['8.0'] # A100
 
 moduleclass = 'lib'

n/NVHPC/NVHPC-23.11.eb

@@ -14,7 +14,10 @@ accept_eula = True
 source_urls = ['https://developer.download.nvidia.com/hpc-sdk/%(version)s/']
 local_tarball_tmpl = 'nvhpc_2023_%%(version_major)s%%(version_minor)s_Linux_%s_cuda_multi.tar.gz'
 sources = [local_tarball_tmpl % '%(arch)s']
-checksums = ['33483a069a911f9309cd53859ab90d2778fb176df906e9e8d2bd55f45eeec400']
+checksums = [
+#   'cf744498d1d74ba0af4294388706644ad3669eb0cacea3b69e23739afa2806a0',
+   '33483a069a911f9309cd53859ab90d2778fb176df906e9e8d2bd55f45eeec400'
+]
 
 local_gccver = '12.2.0'
 dependencies = [
@@ -24,11 +27,6 @@ dependencies = [
 ]
 
 default_cuda_version = '12.2'
-
-import os
-if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
-   cuda_compute_capabilities = "8.0"
-else:
-   cuda_compute_capabilities = "7.0"
+cuda_compute_capabilities = "8.0"
 
 moduleclass = 'compiler'

n/ncurses/ncurses-6.3.eb

@@ -0,0 +1,50 @@
+# IT4Innovations
+# LK 2024
+
+easyblock = 'ConfigureMake'
+
+name = 'ncurses'
+version = '6.3'
+
+homepage = 'https://www.gnu.org/software/ncurses/'
+description = """
+ The Ncurses (new curses) library is a free software emulation of curses in
+ System V Release 4.0, and more. It uses Terminfo format, supports pads and
+ color and multiple highlights and forms characters and function-key mapping,
+ and has all the other SYSV-curses enhancements over BSD Curses.
+"""
+
+toolchain = SYSTEM
+
+source_urls = [GNU_SOURCE]
+sources = [SOURCE_TAR_GZ]
+checksums = ['97fc51ac2b085d4cde31ef4d2c3122c21abc217e9090a43a30fc5ec21684e059']
+
+local_common_configopts = "--with-shared --enable-overwrite --without-ada --enable-symlinks --with-versioned-syms "
+configopts = [
+    # build ncurses: serial build in default paths with shared libraries
+    local_common_configopts,
+    # build ncursesw: serial with UTF-8
+    local_common_configopts + "--enable-ext-colors --enable-widec --includedir=%(installdir)s/include/ncursesw/",
+]
+
+# need to take care of $CFLAGS ourselves with dummy toolchain
+# we need to add -fPIC, but should also include -O* option to avoid compiling with -O0 (default for GCC)
+buildopts = 'CFLAGS="-O2 -fPIC"'
+
+# Symlink libtinfo to libncurses
+# libncurses with this configopts has all the symbols from libtinfo, but some packages look for libtinfo specifically
+postinstallcmds = ['cd %(installdir)s/lib && for l in libncurses{.,_,w}*; do ln -s "${l}" "${l/ncurses/tinfo}"; done']
+
+_target_suffix = ['', 'w']  # '': ncurses, 'w': ncursesw
+_lib_suffix = ['%s%s' % (x, y) for x in _target_suffix for y in ['.a', '_g.a', '.' + SHLIB_EXT]]
+_lib_names = ['form', 'menu', 'ncurses', 'panel', 'tinfo']
+
+sanity_check_paths = {
+    'files': ['bin/%s' % x for x in ["captoinfo", "clear", "infocmp", "infotocap", "ncurses%(version_major)s-config",
+                                     "reset", "tabs", "tic", "toe", "tput", "tset"]] +
+             ['lib/lib%s%s' % (x, y) for x in _lib_names for y in _lib_suffix],
+    'dirs': ['include', 'include/ncursesw'],
+}
+
+moduleclass = 'devel'

o/OpenMPI/OpenMPI-4.1.5-NVHPC-23.5-CUDA-12.2.0-cs.eb

@@ -0,0 +1,95 @@
+# IT4Innovations
+# LK 2023
+
+name = 'OpenMPI'
+version = '4.1.5'
+versionsuffix = '-CUDA-12.2.0'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'NVHPC', 'version': '23.5'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_BZ2]
+patches = [
+    'OpenMPI-4.1.1_build-with-internal-cuda-header.patch',
+    'OpenMPI-4.1.1_opal-datatype-cuda-performance.patch',
+]
+checksums = [
+    'a640986bc257389dd379886fdae6264c8cfa56bc98b71ce3ae3dfbd8ce61dbe3',  # openmpi-4.1.5.tar.bz2
+    # OpenMPI-4.1.1_build-with-internal-cuda-header.patch
+    '63eac52736bdf7644c480362440a7f1f0ae7c7cae47b7565f5635c41793f8c83',
+    # OpenMPI-4.1.1_opal-datatype-cuda-performance.patch
+    'b767c7166cf0b32906132d58de5439c735193c9fd09ec3c5c11db8d5fa68750e',
+]
+
+builddependencies = [
+    ('pkgconf', '1.9.3'),
+    ('Perl', '5.36.0'),
+    ('Autotools', '20220317'),
+]
+
+dependencies = [
+    ('zlib', '1.2.12'),
+    ('CUDA', '12.2.0', '', True),
+    ('hwloc', '2.8.0'),
+    ('libevent', '2.1.12'),
+    ('UCX', '1.14.1'),
+    ('UCX-CUDA', '1.14.1', '-CUDA-%(cudaver)s'),
+    ('libfabric', '1.16.1'),
+    ('PMIx', '4.2.2'),
+    ('UCC', '1.1.0'),
+    ('UCC-CUDA', '1.1.0', '-CUDA-%(cudaver)s'),
+]
+
+# Update configure to include changes from the "internal-cuda" patch
+# by running a subset of autogen.pl sufficient to achieve this
+# without doing the full, long-running regeneration.
+preconfigopts = ' && '.join([
+    'cd config',
+    'autom4te --language=m4sh opal_get_version.m4sh -o opal_get_version.sh',
+    'cd ..',
+    'autoconf',
+    'autoheader',
+    'aclocal',
+    'automake',
+    ''
+])
+
+# CUDA related patches and custom configure option can be removed if CUDA support isn't wanted.
+configopts = ' --with-cuda=internal'
+configopts += ' CC=pgcc CXX=pgc++ FC=pgfortran'
+configopts += ' CXXFLAGS="-fPIC"'
+
+# IT4I-specific settings
+
+#configopts += '--enable-shared '
+configopts += ' --enable-mpi-thread-multiple'
+configopts += ' --with-verbs'
+configopts += ' --enable-mpirun-prefix-by-default'
+configopts += ' --with-hwloc=$EBROOTHWLOC'  # hwloc support
+configopts += ' --with-slurm ' # Enable slurm
+configopts += ' --enable-mpi-cxx'  # Enable building the C++ MPI bindings
+configopts += ' --with-ucx=$EBROOTUCX'
+
+osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
+
+postinstallcmds = [
+    'echo "# By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default." >> %(installdir)s/etc/openmpi-mca-params.conf',
+    'echo "btl_openib_allow_ib = true" >> %(installdir)s/etc/openmpi-mca-params.conf',
+]
+
+local_libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"]
+sanity_check_paths = {
+    'files': [
+        "bin/%s" %
+        binfile for binfile in [
+            "ompi_info", "opal_wrapper", "orterun"]] + [
+                "lib/lib%s.%s" %
+                (libfile, SHLIB_EXT) for libfile in local_libs] + [
+                    "include/%s.h" %
+                    x for x in [
+                        "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
+
+moduleclass = 'mpi'

o/OpenMPI/OpenMPI-4.1.6-NVHPC-23.11-CUDA-12.2.0-p06.eb

@@ -0,0 +1,96 @@
+# IT4Innovations
+# LK 2024
+
+name = 'OpenMPI'
+version = '4.1.6'
+versionsuffix = '-CUDA-12.2.0'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'NVHPC', 'version': '23.11'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_BZ2]
+patches = [
+    'OpenMPI-4.1.1_build-with-internal-cuda-header.patch',
+    'OpenMPI-4.1.1_opal-datatype-cuda-performance.patch',
+]
+checksums = [
+    'f740994485516deb63b5311af122c265179f5328a0d857a567b85db00b11e415',  # openmpi-4.1.6.tar.bz2
+    # OpenMPI-4.1.1_build-with-internal-cuda-header.patch
+    '63eac52736bdf7644c480362440a7f1f0ae7c7cae47b7565f5635c41793f8c83',
+    # OpenMPI-4.1.1_opal-datatype-cuda-performance.patch
+    'b767c7166cf0b32906132d58de5439c735193c9fd09ec3c5c11db8d5fa68750e',
+]
+
+builddependencies = [
+    ('pkgconf', '1.9.3'),
+    ('Perl', '5.36.0'),
+    ('Autotools', '20220317'),
+]
+
+dependencies = [
+    ('zlib', '1.2.12'),
+    ('CUDA', '12.2.0', '', True),
+    ('hwloc', '2.8.0'),
+    ('libevent', '2.1.12'),
+    ('UCX', '1.14.1'),
+    ('UCX-CUDA', '1.14.1', '-CUDA-%(cudaver)s'),
+    ('libfabric', '1.16.1'),
+    ('PMIx', '4.2.2'),
+    ('UCC', '1.1.0'),
+    ('UCC-CUDA', '1.1.0', '-CUDA-%(cudaver)s'),
+]
+
+# Update configure to include changes from the "internal-cuda" patch
+# by running a subset of autogen.pl sufficient to achieve this
+# without doing the full, long-running regeneration.
+preconfigopts = ' && '.join([
+    'cd config',
+    'autom4te --language=m4sh opal_get_version.m4sh -o opal_get_version.sh',
+    'cd ..',
+    'autoconf',
+    'autoheader',
+    'aclocal',
+    'automake',
+    ''
+])
+
+# CUDA related patches and custom configure option can be removed if CUDA support isn't wanted.
+configopts = ' --with-cuda=internal'
+configopts += ' CC=pgcc CXX=pgc++ FC=pgfortran'
+configopts += ' CXXFLAGS="-fPIC"'
+
+# IT4I-specific settings
+
+#configopts += '--enable-shared '
+configopts += ' --enable-mpi-thread-multiple'
+configopts += ' --with-verbs'
+configopts += ' --enable-mpirun-prefix-by-default'
+configopts += ' --with-hwloc=$EBROOTHWLOC'  # hwloc support
+configopts += ' --with-slurm' # Enable slurm
+configopts += ' --enable-mpi-cxx'  # Enable building the C++ MPI bindings
+configopts += ' --with-ucx=$EBROOTUCX'
+configopts += ' --with-knem=/opt/knem-1.1.4.90mlnx3'
+
+osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
+
+postinstallcmds = [
+    'echo "# By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default." >> %(installdir)s/etc/openmpi-mca-params.conf',
+    'echo "btl_openib_allow_ib = true" >> %(installdir)s/etc/openmpi-mca-params.conf',
+]
+
+local_libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"]
+sanity_check_paths = {
+    'files': [
+        "bin/%s" %
+        binfile for binfile in [
+            "ompi_info", "opal_wrapper", "orterun"]] + [
+                "lib/lib%s.%s" %
+                (libfile, SHLIB_EXT) for libfile in local_libs] + [
+                    "include/%s.h" %
+                    x for x in [
+                        "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
+
+moduleclass = 'mpi'

o/OpenMPI/OpenMPI-4.1.6-NVHPC-23.11-rocm.eb

@@ -0,0 +1,84 @@
+# IT4Innovations
+# LK 2024
+
+name = 'OpenMPI'
+version = '4.1.6'
+versionsuffix = '-rocm'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'NVHPC', 'version': '23.11'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = [
+    'f740994485516deb63b5311af122c265179f5328a0d857a567b85db00b11e415',  # openmpi-4.1.6.tar.bz2
+]
+
+builddependencies = [
+    ('pkgconf', '1.9.3'),
+    ('Perl', '5.36.0'),
+    ('Autotools', '20220317'),
+]
+
+dependencies = [
+    ('zlib', '1.2.12'),
+    ('hwloc', '2.8.0'),
+    ('libevent', '2.1.12'),
+    ('UCX', '1.15.0', '-rocm'),
+    ('libfabric', '1.16.1'),
+    ('PMIx', '4.2.2'),
+    ('UCX-ROCM', '1.15.0', '-rocm'),
+]
+
+# Update configure to include changes from the "internal-cuda" patch
+# by running a subset of autogen.pl sufficient to achieve this
+# without doing the full, long-running regeneration.
+preconfigopts = ' && '.join([
+    'cd config',
+    'autom4te --language=m4sh opal_get_version.m4sh -o opal_get_version.sh',
+    'cd ..',
+    'autoconf',
+    'autoheader',
+    'aclocal',
+    'automake',
+    ''
+])
+
+configopts = ' -with-rocm=/opt/rocm '
+configopts += ' CC=pgcc CXX=pgc++ FC=pgfortran'
+configopts += ' CXXFLAGS="-fPIC"'
+
+# IT4I-specific settings
+
+#configopts += '--enable-shared '
+configopts += ' --enable-mpi-thread-multiple'
+configopts += ' --with-verbs'
+configopts += ' --enable-mpirun-prefix-by-default'
+configopts += ' --with-hwloc=$EBROOTHWLOC'  # hwloc support
+configopts += ' --with-slurm' # Enable slurm
+configopts += ' --enable-mpi-cxx'  # Enable building the C++ MPI bindings
+configopts += ' --with-ucx=$EBROOTUCX'
+configopts += ' --with-knem=/opt/knem-1.1.4.90mlnx3'
+
+osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
+
+postinstallcmds = [
+    'echo "# By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default." >> %(installdir)s/etc/openmpi-mca-params.conf',
+    'echo "btl_openib_allow_ib = true" >> %(installdir)s/etc/openmpi-mca-params.conf',
+]
+
+local_libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"]
+sanity_check_paths = {
+    'files': [
+        "bin/%s" %
+        binfile for binfile in [
+            "ompi_info", "opal_wrapper", "orterun"]] + [
+                "lib/lib%s.%s" %
+                (libfile, SHLIB_EXT) for libfile in local_libs] + [
+                    "include/%s.h" %
+                    x for x in [
+                        "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
+
+moduleclass = 'mpi'

o/OpenMPI/OpenMPI-5.0.2-GCC-12.2.0-rocm.eb

@@ -0,0 +1,68 @@
+# IT4Innovations
+# LK 2024
+
+name = 'OpenMPI'
+version = '5.0.2'
+versionsuffix = '-rocm'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'GCC', 'version': '12.2.0'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = [
+    'ee46ad8eeee2c3ff70772160bff877cbf38c330a0bc3b3ddc811648b3396698f',
+]
+
+builddependencies = [
+    ('pkgconf', '1.9.3'),
+    ('Perl', '5.36.0'),
+    ('Autotools', '20220317'),
+]
+
+dependencies = [
+    ('zlib', '1.2.12'),
+    ('hwloc', '2.8.0'),
+    ('libevent', '2.1.12'),
+    ('UCX', '1.15.0', '-rocm'),
+    ('libfabric', '1.16.1'),
+    ('PMIx', '4.2.6'),
+    ('UCX-ROCM', '1.15.0', '-rocm'),
+]
+
+configopts = ' -with-rocm=/opt/rocm '
+configopts += ' CXXFLAGS="-fPIC"'
+
+# IT4I-specific settings
+
+configopts += '--enable-shared '
+configopts += ' --enable-mpi-thread-multiple'
+configopts += ' --with-verbs'
+configopts += ' --enable-mpirun-prefix-by-default'
+configopts += ' --with-hwloc=$EBROOTHWLOC'  # hwloc support
+configopts += ' --with-slurm' # Enable slurm
+configopts += ' --with-ucx=$EBROOTUCX'
+configopts += ' --with-knem=/opt/knem-1.1.4.90mlnx3'
+
+osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
+
+postinstallcmds = [
+    'echo "# By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default." >> %(installdir)s/etc/openmpi-mca-params.conf',
+    'echo "btl_openib_allow_ib = true" >> %(installdir)s/etc/openmpi-mca-params.conf',
+]
+
+local_libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"]
+sanity_check_paths = {
+    'files': [
+        "bin/%s" %
+        binfile for binfile in [
+            "ompi_info", "opal_wrapper", "orterun"]] + [
+                "lib/lib%s.%s" %
+                (libfile, SHLIB_EXT) for libfile in local_libs] + [
+                    "include/%s.h" %
+                    x for x in [
+                        "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
+
+moduleclass = 'mpi'

o/OpenMPI/OpenMPI-5.0.2-GCC-12.2.0.eb

@@ -0,0 +1,74 @@
+# IT4Innovations
+# LK 2024
+
+name = 'OpenMPI'
+version = '4.1.5'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'GCC', 'version': '12.2.0'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = [
+    {'openmpi-5.0.2.tar.bz2': 'ee46ad8eeee2c3ff70772160bff877cbf38c330a0bc3b3ddc811648b3396698f'},
+]
+
+builddependencies = [
+    ('pkgconf', '1.9.3'),
+    ('Perl', '5.36.0'),
+    ('Autotools', '20220317'),
+]
+
+dependencies = [
+    ('zlib', '1.2.12'),
+    ('hwloc', '2.8.0'),
+    ('libevent', '2.1.12'),
+    ('UCX', '1.14.1'),
+    ('libfabric', '1.16.1'),
+    ('PMIx', '4.2.6'),
+    ('UCC', '1.1.0'),
+]
+
+# Update configure to include changes from the "internal-cuda" patch
+# by running a subset of autogen.pl sufficient to achieve this
+# without doing the full, long-running regeneration.
+preconfigopts = ' && '.join([
+    'cd config',
+    'autom4te --language=m4sh opal_get_version.m4sh -o opal_get_version.sh',
+    'cd ..',
+    'autoconf',
+    'autoheader',
+    'aclocal',
+    'automake',
+    ''
+])
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+configopts += '--enable-mpirun-prefix-by-default '
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+configopts += '--with-slurm ' # Enable slurm
+configopts += '--enable-mpi-cxx '  # Enable building the C++ MPI bindings
+configopts += '--with-ucx=$EBROOTUCX '
+
+import os
+if os.environ.get("CLUSTERNAME") in ["BARBORA"]:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
+                'OMPI_MCA_btl_tcp_if_include': '10.33.4.0/24',
+                'OMPI_MCA_orte_base_help_aggregate': '0',
+                'SLURM_MPI_TYPE': 'pmix_v4',
+   }
+elif os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
+                'OMPI_MCA_orte_base_help_aggregate': '0',
+                'SLURM_MPI_TYPE': 'pmix_v4',
+   }
+else:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx4_0',
+                'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8',
+                'SLURM_MPI_TYPE': 'pmix_v4',
+   }
+
+
+moduleclass = 'mpi'

o/OpenMPI/OpenMPI-5.0.2-NVHPC-23.11-rocm.eb

@@ -0,0 +1,69 @@
+# IT4Innovations
+# LK 2024
+
+name = 'OpenMPI'
+version = '5.0.2'
+versionsuffix = '-rocm'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'NVHPC', 'version': '23.11'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = [
+    'ee46ad8eeee2c3ff70772160bff877cbf38c330a0bc3b3ddc811648b3396698f',
+]
+
+builddependencies = [
+    ('pkgconf', '1.9.3'),
+    ('Perl', '5.36.0'),
+    ('Autotools', '20220317'),
+]
+
+dependencies = [
+    ('zlib', '1.2.12'),
+    ('hwloc', '2.8.0'),
+    ('libevent', '2.1.12'),
+    ('UCX', '1.15.0', '-rocm'),
+    ('libfabric', '1.16.1'),
+    ('PMIx', '4.2.6'),
+    ('UCX-ROCM', '1.15.0', '-rocm'),
+]
+
+configopts = ' -with-rocm=/opt/rocm '
+configopts += ' CC=pgcc CXX=pgc++ FC=pgfortran'
+configopts += ' CXXFLAGS="-fPIC"'
+
+# IT4I-specific settings
+
+#configopts += '--enable-shared '
+configopts += ' --enable-mpi-thread-multiple'
+configopts += ' --with-verbs'
+configopts += ' --enable-mpirun-prefix-by-default'
+configopts += ' --with-hwloc=$EBROOTHWLOC'  # hwloc support
+configopts += ' --with-slurm' # Enable slurm
+configopts += ' --with-ucx=$EBROOTUCX'
+configopts += ' --with-knem=/opt/knem-1.1.4.90mlnx3'
+
+osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
+
+postinstallcmds = [
+    'echo "# By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default." >> %(installdir)s/etc/openmpi-mca-params.conf',
+    'echo "btl_openib_allow_ib = true" >> %(installdir)s/etc/openmpi-mca-params.conf',
+]
+
+local_libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"]
+sanity_check_paths = {
+    'files': [
+        "bin/%s" %
+        binfile for binfile in [
+            "ompi_info", "opal_wrapper", "orterun"]] + [
+                "lib/lib%s.%s" %
+                (libfile, SHLIB_EXT) for libfile in local_libs] + [
+                    "include/%s.h" %
+                    x for x in [
+                        "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
+
+moduleclass = 'mpi'

p/PMIx/PMIx-4.2.6-GCCcore-12.2.0.eb

@@ -19,7 +19,7 @@ provide a reference implementation of the PMI-server that demonstrates
 the desired level of scalability.
 """
 
-toolchain = {'name': 'GCC', 'version': '12.2.0'}
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
 toolchainopts = {'pic': True}
 
 source_urls = ['https://github.com/openpmix/openpmix/releases/download/v%(version)s']

s/stda/stda-1.6.3.eb

@@ -0,0 +1,27 @@
+# IT4Innovations 2024
+# LK 2024
+
+easyblock = 'Binary'
+
+name = 'stda'
+version = '1.6.3'
+
+homepage = 'https://github.com/grimme-lab/stda'
+description = """stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT) """
+
+toolchain = SYSTEM
+
+source_urls = ['https://github.com/grimme-lab/stda/releases/download/v%(version)s/']
+sources = ['%(name)s_v%(version)s']
+checksums = ['9701f1d08e79dd560f44fbae61d126eaacd944eb8f67fca0820621b90033af80']
+
+install_cmd = 'mkdir %(installdir)s/bin && '
+install_cmd += 'mv %(name)s_v%(version)s %(installdir)s/bin/%(name)s '
+
+sanity_check_paths = {
+    'files': ['bin/stda'],
+    'dirs': [],
+}
+
+moduleclass = 'chem'
+

u/UCX-ROCM/UCX-ROCM-1.15.0-GCCcore-12.2.0-rocm.eb

@@ -0,0 +1,50 @@
+# IT4Innovations
+# LK 2024
+
+easyblock = 'ConfigureMake'
+
+name = 'UCX-ROCM'
+version = '1.15.0'
+versionsuffix = '-rocm'
+
+homepage = 'http://www.openucx.org/'
+description = """Unified Communication X
+An open-source production grade communication framework for data centric
+and high-performance applications
+
+This module adds the UCX CUDA support.
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s']
+sources = [{'filename': 'ucx-%(version)s.tar.gz', 'alt_location': 'UCX'}]
+#patches = ['%(name)s-1.11.0_link_against_existing_UCX_libs.patch']
+checksums = [
+    ('457187fa020e526609ba91e7750c9941d57bd57d60d6eed317b40ad8824aca93',
+     '4b202087076bc1c98f9249144f0c277a8ea88ad4ca6f404f94baa9cb3aebda6d'),  
+    {'UCX-CUDA-1.11.0_link_against_existing_UCX_libs.patch':
+     '457187fa020e526609ba91e7750c9941d57bd57d60d6eed317b40ad8824aca93'},
+]
+
+builddependencies = [
+    ('binutils', '2.39'),
+    ('Autotools', '20220317'),
+    ('pkgconf', '1.9.3'),
+]
+
+dependencies = [
+    ('zlib', '1.2.12'),
+    ('UCX', '1.15.0', '-rocm'),
+]
+
+configopts = '--with-rocm=/opt/rocm --without-knem --enable-optimizations --enable-cma --enable-mt --with-verbs '
+configopts += '--without-java --without-go --disable-doxygen-doc '
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['bin', 'include'],
+}
+
+moduleclass = 'lib'

u/UCX/UCX-1.14.1-GCCcore-12.2.0.eb

@@ -45,7 +45,9 @@ configopts += '--without-java --without-go --disable-doxygen-doc '
 
 import os
 if os.environ.get("CLUSTERNAME") in ["KAROLINA", "BARBORA"]:
-   configopts += '--with-xpmem --with-knem=/opt/knem-1.1.4.90mlnx1' 
+   configopts += '--with-xpmem --with-knem=/opt/knem-1.1.4.90mlnx1'
+else: 
+   configopts += '--with-xpmem --with-knem=/opt/knem-1.1.4.90mlnx3'
 
 buildopts = 'V=1'
 

u/UCX/UCX-1.15.0-GCCcore-12.2.0-rocm.eb

@@ -0,0 +1,56 @@
+# IT4Innovations
+# LK 2024
+
+easyblock = 'ConfigureMake'
+
+name = 'UCX'
+version = '1.15.0'
+versionsuffix = '-rocm'
+
+homepage = 'https://www.openucx.org/'
+description = """Unified Communication X
+An open-source production grade communication framework for data centric
+and high-performance applications
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s']
+sources = ['%(namelower)s-%(version)s.tar.gz']
+patches = [
+    'UCX-1.13.1-dynamic_modules.patch',
+]
+checksums = [
+    {'ucx-1.15.0.tar.gz': '4b202087076bc1c98f9249144f0c277a8ea88ad4ca6f404f94baa9cb3aebda6d'},
+    {'UCX-1.13.1-dynamic_modules.patch': '00874687bd90b795fff61aaa183f6c6bea2210aa1003b28f23d9ebf7066f8782'},
+]
+
+builddependencies = [
+    ('binutils', '2.39'),
+    ('Autotools', '20220317'),
+    ('pkgconf', '1.9.3'),
+]
+
+osdependencies = [OS_PKG_IBVERBS_DEV]
+
+dependencies = [
+    ('zlib', '1.2.12'),
+    ('numactl', '2.0.16'),
+]
+
+configure_cmd = "contrib/configure-release"
+
+configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs '
+configopts += '--without-java --without-go --disable-doxygen-doc '
+
+buildopts = 'V=1'
+
+sanity_check_paths = {
+    'files': ['bin/ucx_info', 'bin/ucx_perftest', 'bin/ucx_read_profile'],
+    'dirs': ['include', 'lib', 'share']
+}
+
+sanity_check_commands = ["ucx_info -d"]
+
+moduleclass = 'lib'

x/xtb4stda/xtb4stda-1.0.eb

@@ -0,0 +1,30 @@
+# IT4Innovations
+# LK 2024
+
+easyblock = 'Binary'
+
+name = 'xtb4stda'
+version = '1.0'
+
+homepage = 'https://github.com/grimme-lab/xtb4stda'
+description = """Program to calculate the ground state with sTDA-xTB to be used in further stda calculations"""
+
+toolchain = SYSTEM
+
+source_urls = ['https://github.com/grimme-lab/stda/releases/download/v1.6.3/']
+sources = ['%(name)s']
+checksums = ['aa5ba03321607dccc0bd01196876a16c5825100672c0acc0ac06631eb40b7d8e']
+
+dependencies = [
+    ('stda', '1.6.3')
+]
+
+install_cmd = 'mkdir %(installdir)s/bin && '
+install_cmd += 'mv %(name)s %(installdir)s/bin/%(name)s '
+
+sanity_check_paths = {
+    'files': ['bin/xtb4stda'],
+    'dirs': [],
+}
+
+moduleclass = 'chem'