new file: c/CUDA/CUDA-12.6.0.eb

new file:   g/GDRCopy/GDRCopy-2.1-GCCcore-10.2.0-CUDA-11.6.0.eb
	new file:   h/hwloc/hwloc-1.11.6-GCCcore-12.2.0.eb
	new file:   m/MVAPICH2/MVAPICH2-2.2-GCC-9.3.0.eb
	new file:   o/OpenMPI/OpenMPI-2.1.0-GCC-12.2.0.eb
	modified:   o/OpenMX/OpenMX-3.9-foss-2022b.eb
	modified:   u/UCX/UCX-1.12.0-GCC-10.2.0-CUDA-11.6.0.eb

c/CUDA/CUDA-12.6.0.eb

@@ -0,0 +1,17 @@
+name = 'CUDA'
+version = '12.6.0'
+local_nv_version = '560.28.03'
+
+homepage = 'https://developer.nvidia.com/cuda-toolkit'
+description = """CUDA (formerly Compute Unified Device Architecture) is a parallel
+ computing platform and programming model created by NVIDIA and implemented by the
+ graphics processing units (GPUs) that they produce. CUDA gives developers access
+ to the virtual instruction set and memory of the parallel computational elements in CUDA GPUs."""
+
+toolchain = SYSTEM
+
+source_urls = ['https://developer.download.nvidia.com/compute/cuda/%(version)s/local_installers/']
+sources = ['cuda_%%(version)s_%s_linux%%(cudaarch)s.run' % local_nv_version]
+checksums = ['9223c4af3aebe4a7bbed9abd9b163b03a1b34b855fbc2b4a0d1b706ac09a5a16']
+
+moduleclass = 'system'

g/GDRCopy/GDRCopy-2.1-GCCcore-10.2.0-CUDA-11.6.0.eb

@@ -0,0 +1,60 @@
+# IT4Innovations 2024
+# BS
+
+easyblock = 'ConfigureMake'
+
+name = 'GDRCopy'
+version = '2.1'
+versionsuffix = '-CUDA-11.6.0'
+
+homepage = 'https://github.com/NVIDIA/gdrcopy'
+description = "A low-latency GPU memory copy library based on NVIDIA GPUDirect RDMA technology."
+
+toolchain = {'name': 'GCCcore', 'version': '10.2.0'}
+toolchainopts = {'pic': True}
+
+github_account = 'NVIDIA'
+source_urls = [GITHUB_SOURCE]
+sources = ['v%(version)s.tar.gz']
+checksums = ['cecc7dcc071107f77396f5553c9109790b6d2298ae29eb2dbbdd52b2a213e4ea']
+
+builddependencies = [
+    ('binutils', '2.35'),
+    ('Autotools', '20200321'),
+    ('pkg-config', '0.29.2'),
+]
+
+dependencies = [
+    ('Check', '0.15.2'),
+    ('CUDAcore', '11.6.0', '', True),
+]
+
+# This easyconfig only installs the library and binaries of GDRCopy. Please
+# keep in mind that GDRCopy also needs the following kernel modules at runtime:
+#
+# 1. Kernel module for GDRCopy: improves Host to GPU communication
+#    https://github.com/NVIDIA/gdrcopy
+#    RPM: 'gdrcopy-kmod', DEB: 'gdrdrv-dkms'
+#    Requirements: version of GDRCopy kernel module (gdrdrv.ko) >= 2.0
+#
+# 2. (optional) Kernel module for GPUDirect RDMA: improves GPU to GPU communication
+#    https://github.com/Mellanox/nv_peer_memory
+#    RPM: 'nvidia_peer_memory'
+#    Requirements: Mellanox HCA with MLNX_OFED 2.1
+#
+# These kernel modules are not listed as system dependencies to lower the system
+# requirements to build this easyconfig, as they are not needed for the build.
+
+skipsteps = ['configure']
+
+local_envopts = "PREFIX=%(installdir)s CUDA=$EBROOTCUDACORE"
+prebuildopts = "PATH=$PATH:/sbin "  # ensures that ldconfig is found
+buildopts = "config lib exes %s" % local_envopts
+installopts = local_envopts
+
+sanity_check_paths = {
+    'files': ['bin/copybw', 'bin/copylat', 'bin/sanity', 'lib/libgdrapi.%s' % SHLIB_EXT],
+    'dirs': ['include'],
+}
+
+moduleclass = 'lib'

h/hwloc/hwloc-1.11.6-GCCcore-12.2.0.eb

@@ -0,0 +1,45 @@
+easyblock = 'ConfigureMake'
+
+name = 'hwloc'
+version = '1.11.6'
+
+homepage = 'https://www.open-mpi.org/projects/hwloc/'
+
+description = """
+ The Portable Hardware Locality (hwloc) software package provides a portable
+ abstraction (across OS, versions, architectures, ...) of the hierarchical
+ topology of modern architectures, including NUMA memory nodes, sockets, shared
+ caches, cores and simultaneous multithreading. It also gathers various system
+ attributes such as cache and memory information as well as the locality of I/O
+ devices such as network interfaces, InfiniBand HCAs or GPUs. It primarily
+ aims at helping applications with gathering information about modern computing
+ hardware so as to exploit it accordingly and efficiently.
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+
+source_urls = ['https://www.open-mpi.org/software/hwloc/v%(version_major_minor)s/downloads/']
+sources = [SOURCE_TAR_GZ]
+checksums = ['20b2bd4df436827d8e50f7afeafb6f967259f2fb374ce7330244f8d0ed2dde6f']
+
+builddependencies = [
+    ('binutils', '2.39'),
+]
+
+dependencies = [
+    ('numactl', '2.0.16'),
+    ('libxml2', '2.10.3'),
+    ('libpciaccess', '0.17'),
+]
+
+configopts = "--enable-libnuma=$EBROOTNUMACTL "
+configopts += "--disable-cairo --disable-opencl --disable-cuda --disable-nvml --disable-gl --disable-libudev "
+
+sanity_check_paths = {
+    'files': ['bin/lstopo', 'include/hwloc/linux.h',
+              'lib/libhwloc.%s' % SHLIB_EXT],
+    'dirs': ['share/man/man3'],
+}
+sanity_check_commands = ['lstopo']
+
+moduleclass = 'system'

m/MVAPICH2/MVAPICH2-2.2-GCC-9.3.0.eb

@@ -0,0 +1,31 @@
+# IT4Innovations 2024
+
+name = 'MVAPICH2'
+version = '2.2'
+
+homepage = 'http://mvapich.cse.ohio-state.edu/overview/mvapich2/'
+description = "This is an MPI 3.0 implementation.  It is based on MPICH2 and MVICH."
+
+toolchain = {'name': 'GCC', 'version': '9.3.0'}
+
+source_urls = ['http://mvapich.cse.ohio-state.edu/download/mvapich/mv2/']
+sources = [SOURCELOWER_TAR_GZ]
+
+checksums = [
+    '27bb56bd4d1582d33ad32108fb239b546bdd1bdffd6f5b739b4423da1ab93ae2',
+]
+
+preconfigopts = 'unset F90 && unset FC && unset F90FLAGS && unset FCFLAGS && '
+
+configopts = "--enable-btl-openib-failover --with-tm=/opt/pbs/default --with-openib "
+configopts += "--enable-threads=runtime --enable-shared --with-device=ch3:nemesis "
+configopts += "--disable-rdma-cm --enable-romio"  #--with-file-system=lustre+nfs "
+
+builddependencies = [('Bison', '3.5.3')]
+
+sanity_check_paths = {
+    'files': ['lib/libmpicxx.a'],
+    'dirs': ['include']
+}
+
+moduleclass = 'mpi'

o/OpenMPI/OpenMPI-2.1.0-GCC-12.2.0.eb

@@ -0,0 +1,42 @@
+#IT4Innovations
+#BS 2024
+
+
+easyblock = 'ConfigureMake'
+
+name = 'OpenMPI'
+version = '2.1.0'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-2 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_GZ]
+patches = ['OpenMPI-2.1_fix-ib-query.patch']
+checksums = [
+    '265a9c64a468cce464edd069ed8612e1865c5f112f84f4a7a855fb2a0d15e74b',  # openmpi-2.1.0.tar.gz
+    '662d7ef1d0cd0890d2dc4ecb5243012be29bf6b4003da0f006e7cd2125d40e4c',  # OpenMPI-2.1_fix-ib-query.patch
+]
+
+dependencies = [('hwloc', '1.11.6')]
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+configopts += '--enable-mpirun-prefix-by-default '  # suppress failure modes in relation to mpirun path
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+configopts += '--without-ucx '  # hard disable UCX, to dance around bug (https://github.com/open-mpi/ompi/issues/4345)
+
+# needed for --with-verbs
+osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
+
+local_libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"]
+sanity_check_paths = {
+    'files': ["bin/%s" % x for x in ["ompi_info", "opal_wrapper", "orterun"]] +
+             ["lib/lib%s.%s" % (x, SHLIB_EXT) for x in local_libs] +
+             ["include/%s.h" % x for x in ["mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]],
+    'dirs': [],
+}
+
+moduleclass = 'mpi'
+

o/OpenMX/OpenMX-3.9-foss-2022b.eb

@@ -4,6 +4,8 @@
 name = 'OpenMX'
 version = '3.9'
 
+easyblock = 'MakeCp'
+
 homepage = 'http://www.openmx-square.org/index.html'
 description = """OpenMX (Open source package for Material eXplorer) is a software
        package for nano-scale material simulations based on density functional
@@ -15,33 +17,46 @@ toolchain = {'name': 'foss', 'version': '2022b'}
 toolchainopts = {'usempi': True, 'openmp': True}
 
 source_urls = [
-    'http://t-ozaki.issp.u-tokyo.ac.jp/openmx%(version).tar.gz',
+    'https://www.openmx-square.org/',
     'http://www.openmx-square.org/bugfixed/21Oct17/'
 ]
 sources = [
     {
-        'filename': 'openmx%(version).tgz',
-        'extract_cmd': 'mkdir -p %(builddir)s/openmx-%(version) && tar xzvf %s --strip-components=1 -C $_',
+        'filename': 'openmx3.9.tar.gz',
+        'extract_cmd': 'mkdir -p %(builddir)s/openmx3.9 && tar xzvf %s --strip-components=1 -C $_',
     },
     {
-        'filename': 'patch%(version).9.tar.gz',
+        'filename': 'patch3.9.9.tar.gz',
         'download_filename': 'patch%(version).9.tar.gz',
         'source_urls': ['http://www.openmx-square.org/bugfixed/21Oct17/']
     },
 ]
 checksums = [
-    '27bb56bd4d1582d33ad32108fb239b546bdd1bdffd6f5b739b4423da1ab93ae',  # openmx3.9.tar.gz
-    '20cccc4e3412a814a53568f400260e90f79f0bfb7e2bed84447fe071b26edd3',  # patch3.9.9.tar.gz
+    '27bb56bd4d1582d33ad32108fb239b546bdd1bdffd6f5b739b4423da1ab93ae2',  # openmx3.9.tar.gz
+    '20cccc4e3412a814a53568f400260e90f79f0bfb7e2bed84447fe071b26edd38',  # patch3.9.9.tar.gz
 ]
 
 dependencies = [
     ('LAPACK', '3.10.0'),
     ('ELPA', '2022.05.001'),
+    ('FFTW', '3.3.10'),
+    ('OpenMPI', '4.1.4'),
 ]
 
+
+files_to_copy = [
+    ('%(sourcepath)s/patch3.9.9.tar.gz', '%(builddir)s/openmx3.9/source'),
+    ('%(sourcepath)s/kpoint.in', '%(sourcepath)s/openmx3.9/work')
+]
+
+#build_cmd = 'cd %(builddir)s/openmx3.9/source && sed -i "s/-xHOST//g" makefile && sed -i "s/-ip//g" makefile && make CFLAGS="-O3 -no-prec-div -fopenmp"'
+
+
+build_cmd = 'cd /dev/shm/easybuild/build/OpenMX/3.9/foss-2022b/openmx3.9/source && sed -i "s/-xHOST//g" makefile && sed -i "s/-ip//g" makefile && sed -i "s/-qopenmp/-fopenmp/g" makefile && sed -i "s/-no-prec-div//g" makefile && make CFLAGS="-O3 -fopenmp"'
+
 # The third party packages should be installed separately and added as
 # dependencies.  The exception is w90, which is force built
-buildopts = 'all'
+#buildopts = 'all'
 
 # parallel build tends to fail
 parallel = 1

u/UCX/UCX-1.12.0-GCC-10.2.0-CUDA-11.6.0.eb

@@ -30,11 +30,13 @@ osdependencies = [OS_PKG_IBVERBS_DEV]
 dependencies = [
     ('numactl', '2.0.13'),
     ('CUDAcore', '11.6.0', '', True),
+    ('GDRCopy', '2.1', '-GCCcore-10.2.0-CUDA-11.6.0', True),
 ]
 
 configure_cmd = "contrib/configure-release"
 
 configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs --with-gdrcopy=$EBROOTGDRCOPY '
+
 configopts += '--without-java --disable-doxygen-doc --with-cuda=$EBROOTCUDACORE '
 
 buildopts = 'V=1'