diff --git a/a/Automake/Automake-1.17-GCCcore-14.2.0.eb b/a/Automake/Automake-1.17-GCCcore-14.2.0.eb
new file mode 100644
index 00000000..06880622
--- /dev/null
+++ b/a/Automake/Automake-1.17-GCCcore-14.2.0.eb
@@ -0,0 +1,46 @@
+# IT4Innovations
+# LK 2025
+
+easyblock = 'ConfigureMake'
+
+name = 'Automake'
+version = '1.17'
+
+homepage = 'https://www.gnu.org/software/automake/automake.html'
+
+description = "Automake: GNU Standards-compliant Makefile generator"
+
+toolchain = {'name': 'GCCcore', 'version': '14.2.0'}
+
+source_urls = [GNU_SOURCE]
+sources = [SOURCELOWER_TAR_GZ]
+patches = ['Automake-%(version)s_perl_env_space.patch']
+checksums = [
+    {'automake-1.17.tar.gz': '397767d4db3018dd4440825b60c64258b636eaf6bf99ac8b0897f06c89310acd'},
+    {'Automake-1.17_perl_env_space.patch': 'a416eeb854df009f0cdec0484282a3cf7ff6b2637a59e1188932d946625196ab'},
+]
+
+builddependencies = [
+    ('binutils', '2.42'),
+]
+
+dependencies = [
+    ('Autoconf', '2.72'),
+    # non-standard Perl modules are required,
+    # see https://github.com/easybuilders/easybuild-easyconfigs/issues/1822
+    ('Perl', '5.38.2'),
+]
+
+preconfigopts = "export PERL='/usr/bin/env perl' && "
+
+sanity_check_paths = {
+    'files': ['bin/aclocal', 'bin/automake'],
+    'dirs': []
+}
+
+sanity_check_commands = [
+    "aclocal --help",
+    "automake --help",
+]
+
+moduleclass = 'devel'
diff --git a/c/CASTEP/CASTEP-25.12-foss-2023b.eb b/c/CASTEP/CASTEP-25.12-foss-2023b.eb
deleted file mode 100644
index a5b9110e..00000000
--- a/c/CASTEP/CASTEP-25.12-foss-2023b.eb
+++ /dev/null
@@ -1,52 +0,0 @@
-# IT4Innovation
-# PH 2025
-
-easyblock = 'ConfigureMake'
-
-name = 'CASTEP'
-version = '25.12'
-
-homepage = 'http://www.castep.org'
-description = """
-CASTEP is an electronic structure materials modelling code based on density
-functional theory (DFT), with functionality including geometry optimization
-molecular dynamics, phonons, NMR chemical shifts and much more.
-"""
-
-toolchain = {'name': 'foss', 'version': '2023b'}
-
-download_instructions = """CASTEP is proprietary software, available under a free-of-charge license for academic use
-only. Visit http://www.castep.org and navigate to "Getting Castep" to apply for a license."""
-
-sources = [SOURCE_TAR_GZ]
-checksums = ['e21177bfe4cb3f3d098b666c90771e3da2826503b002b8e325e3ca1e230cfc7d']
-
-dependencies = [
-    ('Perl', '5.38.0'),
-    ('Python', '3.11.5'),
-    ('SciPy-bundle', '2023.11'),  # for elastic constants and castepconv utility
-]
-
-skipsteps = ['configure']
-
-_generic_opts = ' COMMS_ARCH=mpi FFT=fftw3 MATH_LIBS="-lflexiblas" '
-
-buildopts = _generic_opts + 'FFTLIBDIR=$FFT_LIB_DIR MATHLIBDIR=$BLAS_LIB_DIR'
-buildopts += ' castep tools utilities'
-
-preinstallopts = 'mkdir -p %(installdir)s/bin &&'
-installopts = _generic_opts + 'INSTALL_DIR="%(installdir)s/bin"'
-installopts += ' install-castep install-tools install-utilities'
-
-sanity_check_paths = {
-    'files': ['bin/%s' % x for x in ['castep.mpi', 'optados.mpi', 'orbitals2bands', 'dispersion.pl',
-                                     'elastics.py', 'ceteprouts.pm']],
-    'dirs': [],
-}
-
-sanity_check_commands = [
-    'castep.mpi --help',
-    'optados.mpi --help',
-]
-
-moduleclass = 'phys'
diff --git a/c/CASTEP/CASTEP-25.12-intel-2024a.eb b/c/CASTEP/CASTEP-25.12-intel-2024a.eb
new file mode 100644
index 00000000..c22e5569
--- /dev/null
+++ b/c/CASTEP/CASTEP-25.12-intel-2024a.eb
@@ -0,0 +1,64 @@
+# IT4Innovation
+# PH 2025
+
+easyblock = 'ConfigureMake'
+
+name = 'CASTEP'
+version = '25.12'
+
+homepage = 'http://www.castep.org'
+description = """CASTEP is an electronic structure materials modelling code based on density functional theory (DFT),
+with functionality including geometry optimization molecular dynamics, phonons, NMR chemical shifts and much more."""
+
+toolchain = {'name': 'intel', 'version': '2024a'}
+
+# CASTEP is proprietary software, available under a free-of-charge license for academic use only.
+# Visit http://www.castep.org and navigate to "Getting Castep" to apply for a license.
+#local_patch_ver = version.split('.')[-1]
+
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    toolchainopts = {'usempi': True, 'openmp': True, 'pic': True, 'lowopt': True, 'optarch': 'march=core-avx2'}
+else:
+    toolchainopts = {'usempi': True, 'openmp': True, 'pic': True}
+
+sources = [SOURCE_TAR_GZ]
+
+checksums = ['e21177bfe4cb3f3d098b666c90771e3da2826503b002b8e325e3ca1e230cfc7d']
+
+# Python and perl really ought to be a dependency for building, running the test suite as well as
+# run-time dependencies for various auxiliary utilities.
+# In practice the system ones will work fine
+
+dependencies = [
+    #('Perl', '5.38.0'),
+    ('Python', '3.12.3'),
+    #('SciPy-bundle', '2024.05', '-gfbf-2024a', True),  # for elastic constants and castepconv utility
+    ('imkl', '2024.2.0', '', True),
+]
+
+skipsteps = ['configure']
+
+#local_buildopts = 'ARCH=linux_x86_64_gfortran COMMS_ARCH=mpi FFT=mkl MATHLIBS=mkl FFTLIBDIR=$MKLROOT/lib/intel64 MATHLIBDIR=$MKLROOT/lib/intel64'
+local_buildopts = 'ARCH=linux_x86_64_ifx COMMS_ARCH=mpi SUBARCH=mpi FFT=mkl MATHLIBS=mkl'
+
+buildopts = local_buildopts + ' castep tools utilities'
+
+preinstallopts = 'mkdir -p %(installdir)s/bin &&'
+installopts = local_buildopts + ' INSTALL_DIR="%(installdir)s/bin" install-castep install-tools install-utilities'
+
+sanity_check_paths = {
+    'files': ['bin/%s' % x for x in ['castep.mpi', 'orbitals2bands', 'dispersion.pl',
+                                     'elastics.py', 'ceteprouts.pm']],
+    'dirs': [],
+}
+
+sanity_check_commands = [
+    'mpirun -n 1 castep.mpi --help',
+    #'optados.mpi --help',
+]
+
+# Run the "quick" set of regression tests
+runtest = local_buildopts + ' check-quick'
+
+moduleclass = 'chem'
\ No newline at end of file
diff --git a/n/NCCL/NCCL-2.21.5-GCCcore-14.2.0-CUDA-12.8.0.eb b/n/NCCL/NCCL-2.21.5-GCCcore-14.2.0-CUDA-12.8.0.eb
new file mode 100644
index 00000000..9d2ab8ce
--- /dev/null
+++ b/n/NCCL/NCCL-2.21.5-GCCcore-14.2.0-CUDA-12.8.0.eb
@@ -0,0 +1,29 @@
+# IT4Innovations
+# LK 2025
+
+name = 'NCCL'
+version = '2.21.5'
+versionsuffix = '-CUDA-%(cudaver)s'
+
+homepage = 'https://developer.nvidia.com/nccl'
+description = """The NVIDIA Collective Communications Library (NCCL) implements multi-GPU and multi-node collective
+communication primitives that are performance optimized for NVIDIA GPUs."""
+
+toolchain = {'name': 'GCCcore', 'version': '14.2.0'}
+
+github_account = 'NVIDIA'
+source_urls = [GITHUB_SOURCE]
+sources = ['v%(version)s-1.tar.gz']
+checksums = ['1923596984d85e310b5b6c52b2c72a1b93da57218f2bc5a5c7ac3d59297a3303']
+
+builddependencies = [('binutils', '2.42')]
+
+dependencies = [
+    ('CUDA', '12.8.0', '', SYSTEM),
+    ('UCX-CUDA', '1.18.0', versionsuffix),
+]
+
+# default CUDA compute capabilities to use (override via --cuda-compute-capabilities)
+cuda_compute_capabilities = ['8.0']
+
+moduleclass = 'lib'
diff --git a/n/NVHPC/NVHPC-24.9-CUDA-12.6.0.eb b/n/NVHPC/NVHPC-24.9-CUDA-12.6.0.eb
index d164eabc..58e99390 100644
--- a/n/NVHPC/NVHPC-24.9-CUDA-12.6.0.eb
+++ b/n/NVHPC/NVHPC-24.9-CUDA-12.6.0.eb
@@ -33,41 +33,12 @@ dependencies = [
 
 module_add_cuda = False
 
-# specify default CUDA version that should be used by NVHPC
-# should match one of the CUDA versions that are included with this NVHPC version
-# (see install_components/Linux_x86_64/$version/cuda/) where $version is the NVHPC version
-# this version can be tweaked from the EasyBuild command line with
-# --try-amend=default_cuda_version="11.0" (for example)
 default_cuda_version = '%(cudaver)s'
 
-# NVHPC EasyBlock supports some features, which can be set via CLI or this easyconfig.
-# The following list gives examples for the easyconfig
-#
-# NVHPC needs CUDA to work. Two options are available: 1) Use NVHPC-bundled CUDA, 2) use system CUDA
-# 1) Bundled CUDA
-#    If no easybuild dependency to CUDA is present, the bundled CUDA is taken. A version needs to be specified with
-#      default_cuda_version = "11.0"
-#    in this easyconfig file; alternatively, it can be specified through the command line during installation with
-#      --try-amend=default_cuda_version="10.2"
-# 2) CUDA provided via EasyBuild
-#    Use CUDA as a dependency, for example
-#      dependencies = [('CUDA', '11.5.0')]
-#    The parameter default_cuda_version still can be set as above.
-#    If not set, it will be deduced from the CUDA module (via $EBVERSIONCUDA)
-#
-# Define a NVHPC-default Compute Capability
-#   cuda_compute_capabilities = "8.0"
-# Can also be specified on the EasyBuild command line via --cuda-compute-capabilities=8.0
-# Only single values supported, not lists of values!
-#
-# Options to add/remove things to/from environment module (defaults shown)
-#   module_byo_compilers = False  # Remove compilers from PATH (Bring-your-own compilers)
-#   module_nvhpc_own_mpi = False  # Add NVHPC's own pre-compiled OpenMPI
-#   module_add_math_libs = False  # Add NVHPC's math libraries (which should be there from CUDA anyway)
-#   module_add_profilers = False  # Add NVHPC's NVIDIA Profilers
-#   module_add_nccl = False       # Add NVHPC's NCCL library
-#   module_add_nvshmem = False    # Add NVHPC's NVSHMEM library
-#   module_add_cuda = False       # Add NVHPC's bundled CUDA
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   cuda_compute_capabilities = "8.0"
+else:
+   cuda_compute_capabilities = "7.0"
 
-# this bundle serves as a compiler-only toolchain, so it should be marked as compiler (important for HMNS)
 moduleclass = 'compiler'
diff --git a/n/NVHPC/NVHPC-25.3-CUDA-12.8.0.eb b/n/NVHPC/NVHPC-25.3-CUDA-12.8.0.eb
new file mode 100644
index 00000000..404fc634
--- /dev/null
+++ b/n/NVHPC/NVHPC-25.3-CUDA-12.8.0.eb
@@ -0,0 +1,47 @@
+# IT4Innovations
+# LK 2025
+
+name = 'NVHPC'
+version = '25.3'
+versionsuffix = '-CUDA-%(cudaver)s'
+
+homepage = 'https://developer.nvidia.com/hpc-sdk/'
+description = """C, C++ and Fortran compilers included with the NVIDIA HPC SDK (previously: PGI)"""
+
+toolchain = SYSTEM
+
+local_tarball_tmpl = 'nvhpc_2025_%%(version_major)s%%(version_minor)s_Linux_%s_cuda_multi.tar.gz'
+# By downloading, you accept the HPC SDK Software License Agreement
+# https://docs.nvidia.com/hpc-sdk/eula/index.html
+# accept_eula = True
+source_urls = ['https://developer.download.nvidia.com/hpc-sdk/%(version)s/']
+sources = [local_tarball_tmpl % '%(arch)s']
+checksums = [
+    {
+        local_tarball_tmpl % 'aarch64':
+            'a2b86cf5141c0a9b0925999521693981451a8d2403367c36c46238163be6f2bb',
+        local_tarball_tmpl % 'x86_64':
+            'e2b2c911478a5db6a15d1fd258a8c4004dbfccf6f32f4132fe142a24fb7e6f8f',
+    }
+]
+
+local_gccver = '14.2.0'
+dependencies = [
+    ('GCCcore', local_gccver),
+    ('binutils', '2.42', '', ('GCCcore', local_gccver)),
+    # This is necessary to avoid cases where just libnuma.so.1 is present in the system and -lnuma fails
+    ('numactl', '2.0.19', '', ('GCCcore', local_gccver)),
+    ('CUDA', '12.8.0', '', SYSTEM),
+]
+
+module_add_cuda = False
+
+default_cuda_version = '%(cudaver)s'
+
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   cuda_compute_capabilities = "8.0"
+else:
+   cuda_compute_capabilities = "7.0"
+
+moduleclass = 'compiler'
diff --git a/o/OpenMPI/OpenMPI-5.0.7-25.3-CUDA-12.8.0.eb b/o/OpenMPI/OpenMPI-5.0.7-25.3-CUDA-12.8.0.eb
new file mode 100644
index 00000000..b38248ba
--- /dev/null
+++ b/o/OpenMPI/OpenMPI-5.0.7-25.3-CUDA-12.8.0.eb
@@ -0,0 +1,93 @@
+# IT4Innovations
+# LK 2025
+
+name = 'OpenMPI'
+version = '5.0.7'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'NVHPC', 'version': '25.3-CUDA-12.8.0'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_BZ2]
+patches = [
+    ('OpenMPI-5.0.7_fix-sshmem-build-failure.patch'),
+]
+checksums = [
+    {'openmpi-5.0.7.tar.bz2': '119f2009936a403334d0df3c0d74d5595a32d99497f9b1d41e90019fee2fc2dd'},
+    {'OpenMPI-5.0.7_fix-sshmem-build-failure.patch':
+     '7382a5bbe44c6eff9ab05c8f315a8911d529749655126d4375e44e809bfedec7'},
+]
+
+builddependencies = [
+    ('pkgconf', '2.3.0'),
+    ('Autotools', '20240712'),
+]
+
+dependencies = [
+    ('CUDA', '12.8.0', '', True),
+    ('zlib', '1.3.1'),
+    ('hwloc', '2.11.2'),
+    ('libevent', '2.1.12'),
+    ('UCX', '1.18.0'),
+    ('UCX-CUDA', '1.18.0', '-CUDA-%(cudaver)s'),
+    ('libfabric', '2.0.0'),
+    ('PMIx', '5.0.6'),
+    ('UCC', '1.3.0'),
+#    ('UCC-CUDA', '1.3.0', '-CUDA-%(cudaver)s'),
+    ('PRRTE', '3.0.8'),
+]
+
+# CUDA related patches and custom configure option can be removed if CUDA support isn't wanted.
+configopts = '--with-cuda=/usr/local/cuda '
+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'
+
+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',
+   }
+
+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" ]] + [
+                    "include/%s.h" %
+                    x for x in [
+                        "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
+
+moduleclass = 'mpi'
diff --git a/o/OpenMPI/OpenMPI-5.0.7-GCC-14.2.0.eb b/o/OpenMPI/OpenMPI-5.0.7-GCC-14.2.0.eb
new file mode 100644
index 00000000..d6843054
--- /dev/null
+++ b/o/OpenMPI/OpenMPI-5.0.7-GCC-14.2.0.eb
@@ -0,0 +1,69 @@
+# IT4Innovations
+# LK 2025
+
+name = 'OpenMPI'
+version = '5.0.7'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'GCC', 'version': '14.2.0'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_BZ2]
+patches = [
+    ('OpenMPI-5.0.6_build-with-internal-cuda-header.patch', 1),
+    ('OpenMPI-5.0.7_fix-sshmem-build-failure.patch'),
+]
+checksums = [
+    {'openmpi-5.0.7.tar.bz2': '119f2009936a403334d0df3c0d74d5595a32d99497f9b1d41e90019fee2fc2dd'},
+    {'OpenMPI-5.0.6_build-with-internal-cuda-header.patch':
+     '4821f0740ae4b97f3ff5259f7bac67a11d8cdeede3b1425825c241cf6a2864bb'},
+    {'OpenMPI-5.0.7_fix-sshmem-build-failure.patch':
+     '7382a5bbe44c6eff9ab05c8f315a8911d529749655126d4375e44e809bfedec7'},
+]
+
+builddependencies = [
+    ('pkgconf', '2.3.0'),
+    ('Autotools', '20240712'),
+]
+
+dependencies = [
+    ('zlib', '1.3.1'),
+    ('hwloc', '2.11.2'),
+    ('libevent', '2.1.12'),
+    ('UCX', '1.18.0'),
+    ('libfabric', '2.0.0'),
+    ('PMIx', '5.0.6'),
+    ('UCC', '1.3.0'),
+    ('PRRTE', '3.0.8'),
+]
+
+# CUDA related patches and custom configure option can be removed if CUDA support isn't wanted.
+preconfigopts = 'gcc -Iopal/mca/cuda/include -shared opal/mca/cuda/lib/cuda.c -o opal/mca/cuda/lib/libcuda.so && '
+configopts = '--with-cuda=%(start_dir)s/opal/mca/cuda --with-show-load-errors=no '
+configopts += '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+configopts += '--enable-mpirun-prefix-by-default '
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+configopts += '--with-slurm ' # Enable slurm
+configopts += '--with-ucx=$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'
diff --git a/u/UCC-CUDA/UCC-CUDA-1.3.0-GCCcore-14.2.0-CUDA-12.8.0.eb b/u/UCC-CUDA/UCC-CUDA-1.3.0-GCCcore-14.2.0-CUDA-12.8.0.eb
new file mode 100644
index 00000000..1945c710
--- /dev/null
+++ b/u/UCC-CUDA/UCC-CUDA-1.3.0-GCCcore-14.2.0-CUDA-12.8.0.eb
@@ -0,0 +1,59 @@
+# IT4Innovations
+# LK 2025
+
+easyblock = 'ConfigureMake'
+
+name = 'UCC-CUDA'
+version = '1.3.0'
+versionsuffix = '-CUDA-%(cudaver)s'
+
+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.
+
+This module adds the UCC CUDA support.
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '14.2.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/openucx/ucc/archive/refs/tags']
+sources = ['v%(version)s.tar.gz']
+#patches = [
+#    '%(name)s-1.3.0_link_against_existing_UCC_libs.patch',
+#    '%(name)s-1.3.0_cuda_12_mem_ops.patch',
+#]
+checksums = [
+    {'v1.3.0.tar.gz': 'b56379abe5f1c125bfa83be305d78d81a64aa271b7b5fff0ac17b86725ff3acf'},
+    {'UCC-CUDA-1.3.0_link_against_existing_UCC_libs.patch': '328e0f7e4de76a9dc6ecc07427581df661c27f6c0ace24f49a7b3289a39777c7'},
+    {'UCC-CUDA-1.3.0_cuda_12_mem_ops.patch': 'fc3ea1487d29dc626db2363ef5a79e7f0906f6a7507a363fa6167a812b143eb6'},
+]
+
+builddependencies = [
+    ('binutils', '2.42'),
+    ('Autotools', '20240712'),
+]
+
+dependencies = [
+    ('UCC', '1.3.0'),
+    ('CUDA',  '12.8.0', '', SYSTEM),
+    ('UCX-CUDA', '1.18.0', '-CUDA-%(cudaver)s'),
+    ('NCCL', '2.21.5', '-CUDA-%(cudaver)s'),
+]
+
+preconfigopts = "./autogen.sh && "
+
+buildopts = '-C src/components/mc/cuda V=1 && make -C src/components/tl/nccl V=1'
+installopts = '-C src/components/mc/cuda && make -C src/components/tl/nccl install'
+
+sanity_check_paths = {
+    'files': ['lib/ucc/libucc_mc_cuda.%s' % SHLIB_EXT, 'lib/ucc/libucc_tl_nccl.%s' % SHLIB_EXT],
+    'dirs': ['lib']
+}
+
+sanity_check_commands = ["ucc_info -c"]
+
+modextrapaths = {'EB_UCC_EXTRA_COMPONENT_PATH': 'lib/ucc'}
+
+moduleclass = 'lib'
diff --git a/u/UCC/UCC-1.3.0-GCCcore-14.2.0.eb b/u/UCC/UCC-1.3.0-GCCcore-14.2.0.eb
deleted file mode 100644
index 22bc29dd..00000000
--- a/u/UCC/UCC-1.3.0-GCCcore-14.2.0.eb
+++ /dev/null
@@ -1,44 +0,0 @@
-# IT4Innovations
-# LK 2024
-
-easyblock = 'ConfigureMake'
-
-name = 'UCC'
-version = '1.3.0'
-
-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': '14.2.0'}
-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 = [
-    {'v1.3.0.tar.gz': 'b56379abe5f1c125bfa83be305d78d81a64aa271b7b5fff0ac17b86725ff3acf'},
-    {'UCC-1.1.0-multiple_component_paths.patch': '3081d0f694331daa4a88a0fa3fb54b9a918015248ae5eb7b3157b924abd31bee'},
-]
-
-builddependencies = [
-    ('binutils', '2.42'),
-    ('Autotools', '20231222'),
-]
-
-dependencies = [
-    ('UCX', '1.16.0'),
-]
-
-preconfigopts = "./autogen.sh && "
-
-sanity_check_paths = {
-    'files': ['bin/ucc_info'],
-    'dirs': ['include', 'lib']
-}
-
-sanity_check_commands = ["ucc_info -c"]
-
-moduleclass = 'lib'
diff --git a/v/VASP/VASP-6.5.1-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch b/v/VASP/VASP-6.5.1-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch
new file mode 100644
index 00000000..d6568e40
--- /dev/null
+++ b/v/VASP/VASP-6.5.1-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch
@@ -0,0 +1,64 @@
+--- arch/makefile.include.nvhpc_acc.orig	2025-04-09 12:20:02.277358084 +0200
++++ arch/makefile.include.nvhpc_acc	2025-04-09 12:22:34.890663227 +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
+ 
+@@ -59,19 +59,19 @@
+ 
+ # 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      ?= ${EBROOTQD}
++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
+ 
+@@ -87,7 +87,7 @@
+ LLIBS      += $(SCALAPACK) $(LAPACK) $(BLAS)
+ 
+ # FFTW (mandatory)
+-FFTW_ROOT  ?= /path/to/your/fftw/installation
++FFTW_ROOT  ?= ${EBROOTFFTWMPI}
+ LLIBS      += -L$(FFTW_ROOT)/lib -lfftw3
+ INCS       += -I$(FFTW_ROOT)/include
+ 
+@@ -97,10 +97,10 @@
+ #LLIBS      += -cudalib=cusolvermp,cublasmp -lnvhpcwrapcal
+ 
+ # HDF5-support (optional but strongly recommended, and mandatory for some features)
+-#CPP_OPTIONS+= -DVASP_HDF5
+-#HDF5_ROOT  ?= /path/to/your/hdf5/installation
+-#LLIBS      += -L$(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
diff --git a/v/VASP/VASP-6.5.1-NVHPC-24.3-CUDA-12.3.0.eb b/v/VASP/VASP-6.5.1-NVHPC-24.3-CUDA-12.3.0.eb
new file mode 100644
index 00000000..1b9e2c24
--- /dev/null
+++ b/v/VASP/VASP-6.5.1-NVHPC-24.3-CUDA-12.3.0.eb
@@ -0,0 +1,80 @@
+# IT4Innovations
+# LK 2025
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.5.1'
+local_cudaversion = '12.3.0'
+versionsuffix = '-CUDA-%s' % local_cudaversion
+
+homepage = 'https://www.vasp.at'
+docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
+description = """
+The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale
+materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
+from first principles.
+
+This is a GPU-enabled build.
+
+To use VASP, you need an academic license from University of Vienna.
+Follow the instructions at https://www.vasp.at/index.php/faqs.
+
+Please send us the ID of your VASP license, list of authorized users for whom you require access,
+and their email which is associated with your license (use only https://support.it4i.cz/rt).
+We are responsible for verifying your licenses.
+"""
+
+toolchain = {'name': 'NVHPC', 'version': '24.3-CUDA-12.3.0'}
+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-24.3-CUDA-12.3.0-adjust-makefile.patch']
+checksums = [
+    {'vasp.%(version)s.tgz': 'a53fd9dd2a66472a4aa30074dbda44634fc663ea2628377fc01d870e37136f61'},
+    {'VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch': '80c166c2039ea83e00291091b77ec013adfc4b0e09d9cb1b71ef73bdaa56df96'},
+]
+
+dependencies = [
+    ('OpenMPI', '4.1.6'),
+    ('FFTW.MPI', '3.3.10'),
+    ('FFTW', '3.3.10'),
+    ('imkl', '2022.2.1', '', True),
+    ('ScaLAPACK', '3.0'),
+    ('HDF5', '1.14.3'),
+    ('QD', '2.3.17'),
+]
+
+prebuildopts = 'cp arch/makefile.include.nvhpc_acc ./makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+# AMD/Intel CPU switch - We set xHost by default; change it to -march=core-avx2 when necessary
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
+    prebuildopts += 'sed -i "s|-march=xHost|-march=core-avx2|" makefile.include && '
+
+prebuildopts += 'sed -i "s|cuda12.1|cuda12.3|g" makefile.include && '
+
+buildopts = 'std gam ncl '
+
+parallel = 1
+
+files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
+    'dirs': []
+}
+
+modluafooter = """
+add_property('state','license')
+add_property('arch', 'gpu')
+"""
+
+
+moduleclass = 'chem'
diff --git a/v/VASP/VASP-6.5.1-intel-2024a.eb b/v/VASP/VASP-6.5.1-intel-2024a.eb
new file mode 100644
index 00000000..e5e6331f
--- /dev/null
+++ b/v/VASP/VASP-6.5.1-intel-2024a.eb
@@ -0,0 +1,65 @@
+# IT4Innovations
+# LK 2025
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.5.1'
+
+homepage = 'http://www.vasp.at'
+docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
+description = """The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale
+materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
+from first principles.
+
+To use VASP, you need an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
+
+Please send us a list of authorized users and their IDs for which you need access (use only http://support.it4i.cz/rt). We are responsible for verifying your licenses."""
+
+toolchain = {'name': 'intel', 'version': '2024a'}
+
+# 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-intel-hdf5.patch']
+checksums = [
+    {'vasp.%(version)s.tgz': 'a53fd9dd2a66472a4aa30074dbda44634fc663ea2628377fc01d870e37136f61'},
+    {'VASP-%(version)s-intel-hdf5.patch': '1289ed84508c9e655ba00da623231e48cd773edda1344bdf3ea13e08ae910d9b'},
+]
+
+# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
+# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90. 
+dependencies = [
+    ('HDF5', '1.14.3'),
+    ('Wannier90', '3.1.0', '-serial'),
+]
+
+prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
+
+# AMD/Intel CPU switch - We set xHost by default; change it to -march=core-avx2 when necessary
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
+    prebuildopts += 'sed -i "s|-march=xHost|-march=core-avx2|" makefile.include && '
+
+# Fix icc vs icx
+prebuildopts += 'sed -i "s|CC_LIB      = icc|CC_LIB      = icx|" makefile.include && '
+
+# Fix icpc vs icpx
+prebuildopts += 'sed -i "s|CXX_PARS    = icpc|CXX_PARS    = icpx|" makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+buildopts = 'std gam ncl '
+
+max_parallel = 1
+
+files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
+sanity_check_paths = {
+    'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
+    'dirs': []
+}
+modluafooter = 'add_property("state","license")'
+
+moduleclass = 'chem'
diff --git a/v/VASP/VASP-6.5.1-intel-hdf5.patch b/v/VASP/VASP-6.5.1-intel-hdf5.patch
new file mode 100644
index 00000000..d10379f4
--- /dev/null
+++ b/v/VASP/VASP-6.5.1-intel-hdf5.patch
@@ -0,0 +1,31 @@
+--- arch/makefile.include.intel.orig	2025-04-09 10:56:34.041874570 +0200
++++ arch/makefile.include.intel	2025-04-09 10:58:31.197543756 +0200
+@@ -49,20 +49,20 @@
+ # Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
+ # (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
+ FCL        += -qmkl=sequential
+-MKLROOT    ?= /path/to/your/mkl/installation
++MKLROOT    ?= ${MKLROOT}
+ LLIBS      += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
+ INCS        =-I$(MKLROOT)/include/fftw
+ 
+ # HDF5-support (optional but strongly recommended, and mandatory for some features)
+-#CPP_OPTIONS+= -DVASP_HDF5
+-#HDF5_ROOT  ?= /path/to/your/hdf5/installation
+-#LLIBS      += -L$(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$(HDF5_ROOT)/include
+ 
+ # For the VASP-2-Wannier90 interface (optional)
+-#CPP_OPTIONS    += -DVASP2WANNIER90
+-#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
+-#LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier
++CPP_OPTIONS    += -DVASP2WANNIER90
++WANNIER90_ROOT ?= {EBROOTWANNIER90}
++LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier
+ 
+ # For machine learning library vaspml (experimental)
+ #CPP_OPTIONS += -Dlibvaspml