deleted: o/OpenMPI/OpenMPI-4.1.5-GCC-12.3.0.eb

new file:   u/UCC/UCC-1.2.0-GCCcore-12.3.0.eb
	new file:   v/VASP/VASP-6.4.3-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch
	modified:   v/VASP/VASP-6.4.3-NVHPC-24.3-CUDA-12.3.0.eb

o/OpenMPI/OpenMPI-4.1.5-GCC-12.3.0.eb

@@ -1,86 +0,0 @@
-# IT4Innovations
-# LK 2023
-
-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': '12.3.0'}
-
-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',
-    'OpenMPI-4.1.5_fix-pmix3x.patch',
-]
-checksums = [
-    {'openmpi-4.1.5.tar.bz2': 'a640986bc257389dd379886fdae6264c8cfa56bc98b71ce3ae3dfbd8ce61dbe3'},
-    {'OpenMPI-4.1.1_build-with-internal-cuda-header.patch':
-     '63eac52736bdf7644c480362440a7f1f0ae7c7cae47b7565f5635c41793f8c83'},
-    {'OpenMPI-4.1.1_opal-datatype-cuda-performance.patch':
-     'b767c7166cf0b32906132d58de5439c735193c9fd09ec3c5c11db8d5fa68750e'},
-    {'OpenMPI-4.1.5_fix-pmix3x.patch':
-     '46edac3dbf32f2a611d45e8a3c8edd3ae2f430eec16a1373b510315272115c40'},
-]
-
-builddependencies = [
-    ('pkgconf', '1.9.5'),
-    ('Perl', '5.36.1'),
-    ('Autotools', '20220317'),
-]
-
-dependencies = [
-    ('zlib', '1.2.13'),
-    ('hwloc', '2.9.1'),
-    ('libevent', '2.1.12'),
-    ('UCX', '1.14.1'),
-    ('libfabric', '1.18.0'),
-    ('PMIx', '4.2.4'),
-    ('UCC', '1.2.0'),
-]
-
-# 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',
-    ''
-])
-
-# CUDA related patches and custom configure option can be removed if CUDA support isn't wanted.
-configopts = '--with-cuda=internal '
-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'

u/UCC/UCC-1.2.0-GCCcore-12.3.0.eb

@@ -0,0 +1,45 @@
+# IT4Innovations
+# LK 2024
+
+easyblock = 'ConfigureMake'
+
+name = 'UCC'
+version = '1.2.0'
+
+homepage = 'https://www.openucx.org/'
+description = """UCC (Unified Collective Communication) is a collective
+communication operations API and library that is flexible, complete, and 
+feature-rich for current and emerging programming models and runtimes.
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '12.3.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/openucx/ucc/archive/refs/tags']
+sources = ['v%(version)s.tar.gz']
+patches = ['UCC-1.1.0-multiple_component_paths.patch']
+checksums = [
+    {'v1.2.0.tar.gz': 'c1552797600835c0cf401b82dc89c4d27d5717f4fb805d41daca8e19f65e509d'},
+    {'UCC-1.1.0-multiple_component_paths.patch': '3081d0f694331daa4a88a0fa3fb54b9a918015248ae5eb7b3157b924abd31bee'},
+]
+
+builddependencies = [
+    ('binutils', '2.40'),
+    ('Autotools', '20220317'),
+]
+
+dependencies = [
+    ('UCX', '1.14.1'),
+    ('zstd', '1.5.5'),
+]
+
+preconfigopts = "./autogen.sh && "
+
+sanity_check_paths = {
+    'files': ['bin/ucc_info'],
+    'dirs': ['include', 'lib']
+}
+
+sanity_check_commands = ["ucc_info -c"]
+
+moduleclass = 'lib'

v/VASP/VASP-6.4.3-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch

@@ -0,0 +1,64 @@
+--- /dev/shm/easybuild/build/VASP/6.4.3/NVHPC-24.3-CUDA-12.3.0-CUDA-12.3.0/vasp.6.4.3/arch/makefile.include.nvhpc_acc.orig	2024-09-02 12:36:45.568074002 +0200
++++ /dev/shm/easybuild/build/VASP/6.4.3/NVHPC-24.3-CUDA-12.3.0-CUDA-12.3.0/vasp.6.4.3/arch/makefile.include.nvhpc_acc	2024-09-02 12:39:29.127787237 +0200
+@@ -17,8 +17,8 @@
+ # N.B.: you might need to change the cuda-version here
+ #       to one that comes with your NVIDIA-HPC SDK
+ CC          = mpicc  -acc -gpu=cc60,cc70,cc80,cuda11.8
+-FC          = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.8
+-FCL         = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.8 -c++libs
++FC          = mpif90 -acc -gpu=cc60,cc70,cc80,cuda12.3
++FCL         = mpif90 -acc -gpu=cc60,cc70,cc80,cuda12.3 -c++libs
+ 
+ FREE        = -Mfree
+ 
+@@ -61,19 +61,19 @@
+ 
+ # Specify your NV HPC-SDK installation (mandatory)
+ #... first try to set it automatically
+-NVROOT      =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')
++#NVROOT      =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')
+ 
+ # If the above fails, then NVROOT needs to be set manually
+-#NVHPC      ?= /opt/nvidia/hpc_sdk
+-#NVVERSION   = 21.11
+-#NVROOT      = $(NVHPC)/Linux_x86_64/$(NVVERSION)
++NVHPC      ?= ${EBROOTNVHPC}
++NVVERSION   = ${EBVERSIONNVHPC}
++NVROOT      = $(NVHPC)/Linux_x86_64/$(NVVERSION)
+ 
+ ## Improves performance when using NV HPC-SDK >=21.11 and CUDA >11.2
+-#OFLAG_IN   = -fast -Mwarperf
+-#SOURCE_IN  := nonlr.o
++OFLAG_IN   = -fast -Mwarperf
++SOURCE_IN  := nonlr.o
+ 
+ # Software emulation of quadruple precsion (mandatory)
+-QD         ?= $(NVROOT)/compilers/extras/qd
++QD         ?= ${EBROOTQD}
+ LLIBS      += -L$(QD)/lib -lqdmod -lqd
+ INCS       += -I$(QD)/include/qd
+ 
+@@ -89,7 +89,7 @@
+ LLIBS      += $(SCALAPACK) $(LAPACK) $(BLAS)
+ 
+ # FFTW (mandatory)
+-FFTW_ROOT  ?= /path/to/your/fftw/installation
++FFTW_ROOT  ?= ${EBROOTFFTWMPI}
+ LLIBS      += -L$(FFTW_ROOT)/lib -lfftw3
+ INCS       += -I$(FFTW_ROOT)/include
+ 
+@@ -99,10 +99,10 @@
+ #LLIBS      += -cudalib=cusolvermp,cublasmp -lnvhpcwrapcal
+ 
+ # HDF5-support (optional but strongly recommended)
+-#CPP_OPTIONS+= -DVASP_HDF5
+-#HDF5_ROOT  ?= /path/to/your/hdf5/installation
+-#LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
+-#INCS       += -I$(HDF5_ROOT)/include
++CPP_OPTIONS+= -DVASP_HDF5
++HDF5_ROOT  ?= ${EBROOTHDF5}
++LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
++INCS       += -I$(HDF5_ROOT)/include
+ 
+ # For the VASP-2-Wannier90 interface (optional)
+ #CPP_OPTIONS    += -DVASP2WANNIER90

v/VASP/VASP-6.4.3-NVHPC-24.3-CUDA-12.3.0.eb

@@ -31,11 +31,10 @@ toolchainopts = {'pic': True}
 # Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
 # how to get access to the code
 sources = ['%(namelower)s.%(version)s.tgz']
-patches = ['VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch']
+patches = ['VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch']
 checksums = [
-    {'vasp.%(version)s.tgz': 'b704637f7384673f91adfbc803edc5cc7fe736d9623453461f7cdc29b123410e'},
+    {'vasp.%(version)s.tgz': 'fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4'},
-    {'VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch':
+    {'VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch': '2991eb38d138f4066164d185968f37ad9ab88ec00ce80e7cfe9f095dffa115b5'},
-     'dfc717642ae2ce9b04ed78439fc4d1072dc0d08df4aca2da881b944f2e75625e'},
 ]
 
 dependencies = [