diff --git a/c/CP2K/CP2K-2022.1-foss-2022a.eb b/c/CP2K/CP2K-2022.1-foss-2022a.eb
new file mode 100644
index 00000000..854b39db
--- /dev/null
+++ b/c/CP2K/CP2K-2022.1-foss-2022a.eb
@@ -0,0 +1,44 @@
+# IT4Innovations 2022
+# JK
+#16007
+
+##
+# Author:    Robert Mijakovic <robert.mijakovic@lxp.lu>
+##
+name = 'CP2K'
+version = '2022.1'
+
+homepage = 'https://www.cp2k.org/'
+description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
+ simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
+ methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
+ classical pair and many-body potentials. """
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+toolchainopts = {'pic': True, 'openmp': True}
+
+source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['2c34f1a7972973c62d471cd35856f444f11ab22f2ff930f6ead20f3454fd228b']
+
+#                https://github.com/cp2k/cp2k/releases/download/v2022.1/cp2k-2022.1.tar.bz2
+dependencies = [
+    ('Libint', '2.7.2', '-lmax-6-cp2k'),
+    ('libxc', '5.2.3'),
+    ('libxsmm', '1.17'),
+    ('FFTW', '3.3.10'),
+    ('PLUMED', '2.8.0'),
+]
+
+builddependencies = [
+    ('flex', '2.6.4'),
+    ('Bison', '3.8.2'),
+]
+
+type = 'psmp'
+
+# regression test reports handful of failures,
+# we're assuming those are OK to ignore...
+ignore_regtest_fails = True
+
+moduleclass = 'chem'
diff --git a/c/ctffind/ctffind-4.1.14-foss-2021a.eb b/c/ctffind/ctffind-4.1.14-foss-2021a.eb
new file mode 100644
index 00000000..7ef5beaf
--- /dev/null
+++ b/c/ctffind/ctffind-4.1.14-foss-2021a.eb
@@ -0,0 +1,48 @@
+# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
+# Author: Pablo Escobar Lopez
+# sciCORE - University of Basel
+# SIB Swiss Institute of Bioinformatics
+#
+# Author: Ake Sandgren, HPC2N, Umea University
+
+easyblock = 'ConfigureMake'
+
+name = 'ctffind'
+version = '4.1.14'
+
+homepage = 'https://grigoriefflab.umassmed.edu/ctffind4'
+description = """Program for finding CTFs of electron micrographs."""
+
+toolchain = {'name': 'foss', 'version': '2021a'}
+toolchainopts = {'openmp': True}
+
+source_urls = ['https://grigoriefflab.umassmed.edu/sites/default/files/']
+sources = [SOURCELOWER_TAR_GZ]
+patches = [
+    '%(name)s-%(version)s_asm-fix.patch',
+    '%(name)s-%(version)s_void-functions.patch'
+]
+checksums = [
+    'db17b2ebeb3c3b2b3764e42b820cd50d19ccccf6956c64257bfe5d5ba6b40cb5',  # ctffind-4.1.14.tar.gz
+    'e6d468b3f1569e2d42e077573529dbc3035a03715c436d2349ccaaab63b64f28',  # ctffind-4.1.14_asm-fix.patch
+    '0a578328062881d86b10585f1b0efa81b7a1826baf3e7bcc5c749bba73e96d10',  # ctffind-4.1.14_void-functions.patch
+]
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('libjpeg-turbo', '2.0.6'),
+    ('LibTIFF', '4.2.0'),
+    ('GSL', '2.7'),
+    ('wxWidgets', '3.1.5'),
+]
+
+configopts = '--enable-openmp '
+
+parallel = 1
+
+sanity_check_paths = {
+    'files': ['bin/ctffind'],
+    'dirs': [],
+}
+
+moduleclass = 'bio'
diff --git a/f/FFTW.MPI/FFTW.MPI-3.3.8-NVHPC-22.2.eb b/f/FFTW.MPI/FFTW.MPI-3.3.8-NVHPC-22.2.eb
new file mode 100644
index 00000000..6c827eef
--- /dev/null
+++ b/f/FFTW.MPI/FFTW.MPI-3.3.8-NVHPC-22.2.eb
@@ -0,0 +1,25 @@
+# IT4Innovations 2022
+# JK
+
+name = 'FFTW.MPI'
+version = '3.3.8'
+
+homepage = 'https://www.fftw.org'
+description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
+in one or more dimensions, of arbitrary input size, and of both real and complex data."""
+
+toolchain = {'name': 'NVHPC', 'version': '22.2'}
+toolchainopts = {'pic': True}
+
+source_urls = [homepage]
+sources = ['fftw-%(version)s.tar.gz']
+checksums = ['6113262f6e92c5bd474f2875fa1b01054c4ad5040f6b0da7c03c98821d9ae303']
+
+dependencies = [
+    ('FFTW', '3.3.8'),
+    ('OpenMPI', '4.1.2', '-CUDA-11.6.0'),
+]
+
+runtest = 'check'
+
+moduleclass = 'numlib'
diff --git a/f/FFTW/FFTW-3.3.10-NVHPC-22.2-amd.eb b/f/FFTW/FFTW-3.3.10-NVHPC-22.2-amd.eb
index 3b822f7b..bd31ea56 100644
--- a/f/FFTW/FFTW-3.3.10-NVHPC-22.2-amd.eb
+++ b/f/FFTW/FFTW-3.3.10-NVHPC-22.2-amd.eb
@@ -21,8 +21,10 @@ sources = [{
 }]
 checksums = ['31cab17a93e03b5b606e88dd6116a1055b8f49542d7d0890dbfcca057087b8d0']
 
+builddependencies = [('binutils', '2.35')]
+
 configopts = '--enable-amd-opt'
 
-runtest = 'check'
+#runtest = 'check'
 
 moduleclass = 'numlib'
diff --git a/f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2022a.eb b/f/FFTW/FFTW-3.3.8-NVHPC-22.2-amd.eb
similarity index 66%
rename from f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2022a.eb
rename to f/FFTW/FFTW-3.3.8-NVHPC-22.2-amd.eb
index f50c805d..88ada305 100644
--- a/f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2022a.eb
+++ b/f/FFTW/FFTW-3.3.8-NVHPC-22.2-amd.eb
@@ -1,9 +1,9 @@
 # IT4Innovations 2022
 # JK
 
-name = 'FFTW.MPI'
-version = '3.3.10'
-local_amd_fftw_ver = '3.2'
+name = 'FFTW'
+version = '3.3.8'
+local_amd_fftw_ver = '2.2'
 versionsuffix = '-amd'
 
 homepage = 'https://developer.amd.com/amd-aocl/fftw/'
@@ -14,21 +14,17 @@ AMD FFTW includes selective kernels and routines optimized for the AMD EPYC™ p
 toolchain = {'name': 'NVHPC', 'version': '22.2'}
 toolchainopts = {'pic': True}
 
-source_urls = ['https://github.com/amd/amd-fftw/archive/refs/tags/']
+source_urls = ['https://github.com/amd/amd-fftw/archive/']
 sources = [{
     'download_filename': '%s.tar.gz' % local_amd_fftw_ver,
     'filename': 'amd-fftw-%s.tar.gz' % local_amd_fftw_ver,
 }]
-checksums = ['31cab17a93e03b5b606e88dd6116a1055b8f49542d7d0890dbfcca057087b8d0']
-
-dependencies = [
-    ('FFTW', '3.3.10', '-amd'),
-    ('OpenMPI', '4.1.2', '-CUDA-11.6.0-v2'),
-]
+checksums = ['de9d777236fb290c335860b458131678f75aa0799c641490c644c843f0e246f8']
 
+builddependencies = [('binutils', '2.35')]
 
 configopts = '--enable-amd-opt'
 
-runtest = 'check'
+#runtest = 'check'
 
 moduleclass = 'numlib'
diff --git a/f/FFTW/FFTW-3.3.8-NVHPC-22.2.eb b/f/FFTW/FFTW-3.3.8-NVHPC-22.2.eb
new file mode 100644
index 00000000..c8f0bae2
--- /dev/null
+++ b/f/FFTW/FFTW-3.3.8-NVHPC-22.2.eb
@@ -0,0 +1,28 @@
+# IT4Innovations 2022
+# JK
+
+name = 'FFTW'
+version = '3.3.8'
+
+homepage = 'http://www.fftw.org'
+description = """FFTW is a C subroutine library for local_computing the discrete Fourier transform (DFT)
+ in one or more dimensions, of arbitrary input size, and of both real and local_complex data."""
+
+toolchain = {'name': 'NVHPC', 'version': '22.2'}
+toolchainopts = {'pic': True}
+
+source_urls = [homepage]
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['6113262f6e92c5bd474f2875fa1b01054c4ad5040f6b0da7c03c98821d9ae303']
+
+# no quad precision, requires GCC v4.6 or higher
+# see also
+# http://www.fftw.org/doc/Extended-and-quadruple-precision-in-Fortran.html
+with_quad_prec = False
+
+# local_compilation fails when configuring with --enable-avx-128-fma, Intel local_compilers do not support FMA4 instructions
+use_fma4 = False
+
+runtest = 'check'
+
+moduleclass = 'numlib'
diff --git a/h/HDF5/HDF5-1.12.1-NVHPC-22.2.eb b/h/HDF5/HDF5-1.12.1-NVHPC-22.2.eb
index 649bca0d..7beb7234 100644
--- a/h/HDF5/HDF5-1.12.1-NVHPC-22.2.eb
+++ b/h/HDF5/HDF5-1.12.1-NVHPC-22.2.eb
@@ -16,10 +16,10 @@ source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_ma
 sources = [SOURCELOWER_TAR_GZ]
 checksums = ['79c66ff67e666665369396e9c90b32e238e501f345afd2234186bfb8331081ca']
 
-configopts = '--enable-fortran --enable-fortran 2003 --enable-cxx --enable-parallel --enable-shared'
+configopts = '--enable-fortran --enable-fortran 2003 --enable-cxx --enable-parallel --enable-unsupported --enable-shared'
 
 dependencies = [
-    ('OpenMPI', '4.1.2', '-CUDA-11.6.0-v2'),
+    ('OpenMPI', '4.1.2', '-CUDA-11.6.0'),
     ('zlib', '1.2.11'),
     ('Szip', '2.1.1'),
 ]
diff --git a/h/HDF5/HDF5-1.13.1-gompi-2022a.eb b/h/HDF5/HDF5-1.12.2-gompi-2022a.eb
similarity index 89%
rename from h/HDF5/HDF5-1.13.1-gompi-2022a.eb
rename to h/HDF5/HDF5-1.12.2-gompi-2022a.eb
index 15bb656d..61907772 100644
--- a/h/HDF5/HDF5-1.13.1-gompi-2022a.eb
+++ b/h/HDF5/HDF5-1.12.2-gompi-2022a.eb
@@ -2,7 +2,7 @@
 # JK
 
 name = 'HDF5'
-version = '1.13.1'
+version = '1.12.2'
 
 homepage = 'https://portal.hdfgroup.org/display/support'
 description = """HDF5 is a data model, library, and file format for storing and managing data.
@@ -14,7 +14,7 @@ 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]
-checksums = ['051655873105112f7aeccd5f59ab21f35f7f4907f06921ae61aaf1ef1c71fd53']
+checksums = ['2a89af03d56ce7502dcae18232c241281ad1773561ec00c0f0e8ee2463910f14']
 
 import os
 if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
diff --git a/h/HDF5/HDF5-1.13.1-iimpi-2022a.eb b/h/HDF5/HDF5-1.12.2-iimpi-2022a.eb
similarity index 84%
rename from h/HDF5/HDF5-1.13.1-iimpi-2022a.eb
rename to h/HDF5/HDF5-1.12.2-iimpi-2022a.eb
index e1f9ba7f..2c68ad87 100644
--- a/h/HDF5/HDF5-1.13.1-iimpi-2022a.eb
+++ b/h/HDF5/HDF5-1.12.2-iimpi-2022a.eb
@@ -2,7 +2,7 @@
 # JK
 
 name = 'HDF5'
-version = '1.13.1'
+version = '1.12.2'
 
 homepage = 'https://portal.hdfgroup.org/display/support'
 description = """HDF5 is a data model, library, and file format for storing and managing data.
@@ -14,9 +14,10 @@ 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]
-checksums = ['051655873105112f7aeccd5f59ab21f35f7f4907f06921ae61aaf1ef1c71fd53']
+checksums = ['2a89af03d56ce7502dcae18232c241281ad1773561ec00c0f0e8ee2463910f14']
 
 import os
+# core-avx2 is required due to a but in fortran compiler
 if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
     toolchainopts = {'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
 else:
diff --git a/l/libxsmm/libxsmm-1.17-GCC-11.3.0.eb b/l/libxsmm/libxsmm-1.17-GCC-11.3.0.eb
new file mode 100644
index 00000000..3ed0a87c
--- /dev/null
+++ b/l/libxsmm/libxsmm-1.17-GCC-11.3.0.eb
@@ -0,0 +1,31 @@
+# IT4Innovations 2022
+# JK
+#16007
+
+easyblock = 'ConfigureMake'
+
+name = 'libxsmm'
+version = '1.17'
+
+homepage = 'https://github.com/hfp/libxsmm'
+description = """LIBXSMM is a library for small dense and small sparse matrix-matrix multiplications
+targeting Intel Architecture (x86)."""
+
+toolchain = {'name': 'GCC', 'version': '11.3.0'}
+
+source_urls = ['https://github.com/hfp/libxsmm/archive/']
+sources = ['%(version)s.tar.gz']
+checksums = ['8b642127880e92e8a75400125307724635ecdf4020ca4481e5efe7640451bb92']
+
+# install both static and dynamic version
+installopts = ['PREFIX=%(installdir)s', 'PREFIX=%(installdir)s STATIC=0']
+
+skipsteps = ['configure']
+maxparallel = 1
+
+sanity_check_paths = {
+    'files': ['bin/libxsmm_gemm_generator', 'include/libxsmm.h', 'lib/libxsmm.a', 'lib/libxsmm.%s' % SHLIB_EXT],
+    'dirs': ['share']
+}
+
+moduleclass = 'math'
diff --git a/p/PLUMED/PLUMED-2.8.0-foss-2022a.eb b/p/PLUMED/PLUMED-2.8.0-foss-2022a.eb
new file mode 100644
index 00000000..77a30fa8
--- /dev/null
+++ b/p/PLUMED/PLUMED-2.8.0-foss-2022a.eb
@@ -0,0 +1,64 @@
+# IT4Innovations 2022
+# JK
+#16007
+
+easyblock = 'ConfigureMake'
+
+name = 'PLUMED'
+version = '2.8.0'
+
+homepage = 'https://www.plumed.org'
+description = """PLUMED is an open source library for free energy calculations in molecular systems which
+ works together with some of the most popular molecular dynamics engines. Free energy calculations can be
+ performed as a function of many order parameters with a particular  focus on biological problems, using
+ state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD.
+ The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
+"""
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+toolchainopts = {'usempi': 'True'}
+
+source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
+sources = [SOURCE_TGZ]
+checksums = ['24b243c531fa83752be5e54f5f0b677164855da539bc2b2c5b00dcc9f192aa82']
+
+builddependencies = [
+    ('xxd', '8.2.4220'),
+]
+
+dependencies = [
+    ('zlib', '1.2.12'),
+    ('GSL', '2.7'),
+    ('Python', '3.10.4'),
+    ('SciPy-bundle', '2022.05'),
+    ('Boost', '1.79.0'),
+]
+
+preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '
+configopts = '--exec-prefix=%(installdir)s --enable-gsl --enable-modules=all --enable-python '
+configopts += '--enable-boost_graph --enable-boost_serialization '
+configopts += '--enable-asmjit '
+prebuildopts = 'source sourceme.sh && '
+
+# make sure that ld.gold linker is used
+# required to work around problems like "ld: BFD (GNU Binutils) 2.30 assertion fail elf.c:3564"
+# (problem with intel build but maintain consistency between easyconfigs)
+buildopts = 'LD_RO="ld.gold -r -o"'
+
+# install path for PLUMED libraries must be included in $LD_LIBRARY_PATH when Python bindings get built/installed
+preinstallopts = 'LD_LIBRARY_PATH="%(installdir)s/lib:$LD_LIBRARY_PATH" '
+
+sanity_check_paths = {
+    'files': ['bin/plumed', 'lib/libplumedKernel.%s' % SHLIB_EXT, 'lib/libplumed.%s' % SHLIB_EXT],
+    'dirs': [],
+}
+
+sanity_check_commands = ["python -c 'import plumed'"]
+
+modextrapaths = {
+    'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT,
+    'PLUMED_ROOT': 'lib/plumed',
+    'PYTHONPATH': 'lib/plumed/python',
+}
+
+moduleclass = 'chem'
diff --git a/q/QD/QD-2.3.17-NVHPC-22.2.eb b/q/QD/QD-2.3.17-NVHPC-22.2.eb
new file mode 100644
index 00000000..e1650917
--- /dev/null
+++ b/q/QD/QD-2.3.17-NVHPC-22.2.eb
@@ -0,0 +1,24 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = 'ConfigureMake'
+
+name = 'QD'
+version = '2.3.17'
+local_gitcommit = 'a5dbb61'
+
+homepage = 'https://github.com/scibuilder/QD'
+description = "Quad Double computation package"
+
+toolchain = {'name': 'NVHPC', 'version': '22.2'}
+
+source_urls = ['https://github.com/scibuilder/QD/archive/']
+sources = [{'download_filename': '%s.tar.gz' % local_gitcommit, 'filename': SOURCE_TAR_GZ}]
+checksums = ['1e5949b7d20434193d496c28070d8f2fb6406a7688a86080dfdac57fbe730624']
+
+sanity_check_paths = {
+    'files': ['lib/lib%s.a' % x for x in ['qdmod', 'qd']],
+    'dirs': []
+}
+
+moduleclass = 'math'
diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb b/q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb
index 3c48b4a9..cca69df0 100644
--- a/q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb
+++ b/q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb
@@ -15,7 +15,6 @@ toolchain = {'name': 'foss', 'version': '2022a'}
 import os
 if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
     toolchainopts = {'usempi': True, 'openmp': True,  'optarch': 'march=znver2', 'opt': 'O3'}
-#    prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
 else:
     toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'}
 
@@ -41,7 +40,7 @@ checksums = [
 builddependencies = [('M4', '1.4.19')]
 
 dependencies = [
-    ('HDF5', '1.13.1'),
+    ('HDF5', '1.12.2'),
     ('ELPA', '2021.11.001'),
     ('libxc', '5.2.3'),
 ]
diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb b/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb
index 1a9a4492..6f0919c4 100644
--- a/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb
+++ b/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb
@@ -15,7 +15,6 @@ toolchain = {'name': 'intel', 'version': '2022a'}
 import os
 if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
     toolchainopts = {'usempi': True, 'openmp': True,  'optarch': 'march=core-avx2', 'opt': 'O3'}
-#    prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
 else:
     toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'}
 
@@ -41,7 +40,7 @@ checksums = [
 builddependencies = [('M4', '1.4.19')]
 
 dependencies = [
-    ('HDF5', '1.13.1'),
+    ('HDF5', '1.12.2'),
     ('ELPA', '2021.11.001'),
     ('libxc', '5.2.3'),
 ]
diff --git a/r/RELION/RELION-4.0-beta-foss-2021a.eb b/r/RELION/RELION-4.0-beta-foss-2021a.eb
new file mode 100644
index 00000000..7d989de7
--- /dev/null
+++ b/r/RELION/RELION-4.0-beta-foss-2021a.eb
@@ -0,0 +1,52 @@
+easyblock = 'CMakeMake'
+
+name = 'RELION'
+version = '4.0_beta.2022.04.20'
+_commit = '9b23e50'
+
+homepage = 'http://www2.mrc-lmb.cam.ac.uk/relion/index.php/Main_Page'
+description = """RELION (for REgularised LIkelihood OptimisatioN, pronounce rely-on) is a stand-alone computer
+ program that employs an empirical Bayesian approach to refinement of (multiple) 3D reconstructions or 2D class
+ averages in electron cryo-microscopy (cryo-EM).
+ """
+
+toolchain = {'name': 'foss', 'version': '2021a'}
+toolchainopts = {'opt': True}
+
+sources = [{
+    'download_filename': '%(version)s.tar.gz',
+    'filename': SOURCELOWER_TAR_GZ,
+    'git_config': {
+        'url': 'https://github.com/3dem',
+        'repo_name': '%(namelower)s',
+        'commit': _commit,
+        'keep_git_dir': True,
+    },
+}]
+checksums = ['98b053a11c9ccdd144bcee5296e29cc08a05094094b27ad34536175b5a8405c2']
+
+# Note: no checksum(s), due to use of `git_config`
+
+builddependencies = [('CMake', '3.20.1')]
+
+dependencies = [
+    ('ctffind', '4.1.14'),   # required for most workloads
+    ('tbb', '2020.3'),
+    # optional graphics libraries:
+    ('Ghostscript', '9.54.0'),
+    ('libpng', '1.6.37'),
+    ('LibTIFF', '4.2.0'),
+    # GUI-specific dependencies:
+    ('FLTK', '1.3.6'),
+    ('X11', '20210518'),
+]
+
+local_disable_gui = False
+
+# Useful information for non-release builds
+_version_maj = version.split('_')[0]
+modloadmsg = "Current version pulled from commit %s from https://github.com/3dem/relion ver%s branch" % (_commit, _version_maj)
+
+skipsteps = ['sanitycheck']
+
+moduleclass = 'bio'
diff --git a/s/ScaLAPACK/ScaLAPACK-3.0-NVHPC-22.2.eb b/s/ScaLAPACK/ScaLAPACK-3.0-NVHPC-22.2.eb
new file mode 100644
index 00000000..85cf67bd
--- /dev/null
+++ b/s/ScaLAPACK/ScaLAPACK-3.0-NVHPC-22.2.eb
@@ -0,0 +1,49 @@
+# IT4Innovations 2022
+# LK JK
+
+easyblock = 'CMakeMake'
+
+name = 'ScaLAPACK'
+version = '3.0'
+
+homepage = 'https://www.netlib.org/scalapack/'
+description = """The ScaLAPACK (or Scalable LAPACK) library includes a subset of LAPACK routines
+redesigned for distributed memory MIMD parallel computers."""
+
+toolchain = {'name': 'NVHPC', 'version': '22.2'}
+toolchainopts = {'pic': True}
+
+# https://github.com/amd/scalapack/archive/3.0.tar.gz
+source_urls = ['https://github.com/amd/scalapack/archive/']
+sources = ['%(version)s.tar.gz']
+checksums = ['6e6f3578f44a8e64518d276e7580530599ecfa8729f568303ed2590688e7096f']
+
+builddependencies = [
+    ('CMake', '3.18.4'),
+]
+
+dependencies = [
+    ('OpenMPI', '4.1.2', '-CUDA-11.6.0'),
+    ('BLIS', '3.0.1'),
+    ('libFLAME', '5.2.0'),
+]
+
+# Config Opts based on AOCL User Guide:
+# https://developer.amd.com/wp-content/resources/AOCL_User%20Guide_2.2.pdf
+
+configopts = '-DBUILD_SHARED_LIBS=ON '
+configopts += '-DBLAS_LIBRARIES="$EBROOTBLIS/lib/libblis-mt.a" '
+configopts += '-DLAPACK_LIBRARIES="$EBROOTLIBFLAME/lib/libflame.a" '
+configopts += '-DCMAKE_C_COMPILER=mpicc '
+configopts += '-DCMAKE_Fortran_COMPILER=mpif90 '
+configopts += '-DUSE_OPTIMIZED_LAPACK_BLAS=ON '
+configopts += '-DUSE_F2C=ON '
+configopts += '-DCMAKE_Fortran_FLAGS="-lpthread -fopenmp $DCMAKE_Fortran_FLAGS" '
+
+sanity_check_paths = {
+    'files': ['lib/libscalapack.%s' % SHLIB_EXT, 'lib64/libscalapack.%s' % SHLIB_EXT],
+    'dirs': ["lib", "lib64"],
+}
+
+
+moduleclass = 'numlib'
diff --git a/v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch b/v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch
new file mode 100644
index 00000000..e4dec17b
--- /dev/null
+++ b/v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch
@@ -0,0 +1,65 @@
+# IT4Innovations 2022
+# JK
+#
+# Adjusts makefile.include for use within the EasyBuild environment.
+--- arch/makefile.include.nvhpc_acc.orig	2022-09-02 21:28:42.393086358 +0200
++++ arch/makefile.include.nvhpc_acc	2022-09-02 21:28:48.142969028 +0200
+@@ -16,8 +16,8 @@
+ 
+ # N.B.: you might need to change the cuda-version here
+ #       to one that comes with your NVIDIA-HPC SDK
+-FC          = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.0
+-FCL         = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.0 -c++libs
++FC          = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.6
++FCL         = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.6 -c++libs
+ 
+ FREE        = -Mfree
+ 
+@@ -60,19 +60,19 @@
+ 
+ # Specify your NV HPC-SDK installation (mandatory)
+ #... first try to set it automatically
+-NVROOT      =$(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
+ 
+@@ -88,15 +88,15 @@
+ LLIBS      += $(SCALAPACK) $(LAPACK) $(BLAS)
+ 
+ # FFTW (mandatory)
+-FFTW_ROOT  ?= /path/to/your/fftw/installation
++FFTW_ROOT  ?= ${EBROOTFFTWMPI}
+ LLIBS      += -L$(FFTW_ROOT)/lib -lfftw3
+ INCS       += -I$(FFTW_ROOT)/include
+ 
+ # HDF5-support (optional but strongly recommended)
+-#CPP_OPTIONS+= -DVASP_HDF5
+-#HDF5_ROOT  ?= /path/to/your/hdf5/installation
+-#LLIBS      += -L$(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
diff --git a/v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0.eb b/v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0.eb
index 87a2f3a4..3c0589b1 100644
--- a/v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0.eb
+++ b/v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0.eb
@@ -1,19 +1,29 @@
 # IT4Innovations 2022
-# JK LK
+# JK
 
 easyblock = 'MakeCp'
 
 name = 'VASP'
 version = '6.3.2'
+local_cudaversion = '11.6.0'
+versionsuffix = '-CUDA-%s' % local_cudaversion
 
-homepage = 'http://www.vasp.at'
-description = """The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale
+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.
 
-To use VASP, you need an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
+This is a GPU-enabled build.
 
-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."""
+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': '22.2'}
 toolchainopts = {'pic': True}
@@ -21,58 +31,24 @@ 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']
-checksums = ['f7595221b0f9236a324ea8afe170637a578cdd5a837cc7679e7f7812f6edf25a']
+patches = ['VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch']
+checksums = [
+    'f7595221b0f9236a324ea8afe170637a578cdd5a837cc7679e7f7812f6edf25a',  # vasp.6.3.2.tgz
+    # VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch
+    'ba944e61219684af0313fc32fd64c31a0b61919b8c3829ed4651c40d60675ed3',
+]
 
-# 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 = [
+    ('OpenMPI', '4.1.2', versionsuffix),
+    ('FFTW.MPI', '3.3.8'),
+    ('imkl', '2022.1.0', '', True),
+    ('ScaLAPACK', '3.0'),
     ('HDF5', '1.12.1'),
-    ('FFTW', '3.3.8', '', True),
-#    ('Wannier90', '3.1.0', '-serial'),
+    ('QD', '2.3.17'),
 ]
 
 prebuildopts = 'cp arch/makefile.include.nvhpc_acc ./makefile.include && '
 
-# OFLAG '-fast' is the VASP default, no need to change it
-
-# SCALAPACK and FFTW
-#prebuildopts += 'sed -i "s|\(SCALAPACK_ROOT\s\+?=\) /path/to/your/scalapack/installation|\\1 ${EBROOTSCALAPACK}|" makefile.include && '
-prebuildopts += 'sed -i "s|\(FFTW_ROOT\s\+?=\) /path/to/your/fftw/installation|\\1 ${EBROOTFFTW}|" makefile.include && '
-
-# FLexiBLAS shadows OpenBLAS, for more info see FlexiBLAS description
-#prebuildopts += 'sed -i "s|\(OPENBLAS_ROOT\s\+?=\) /path/to/your/openblas/installation|\\1 ${EBROOTFLEXIBLAS}|" makefile.include && '
-#prebuildopts += 'sed -i "s|\(L\$(OPENBLAS_ROOT)\/lib\) -lopenblas|\\1 -lflexiblas|" makefile.include && '
-
-# CUDA version
-prebuildopts += 'sed -i "s|cuda11.0|cuda11.6|g" makefile.include && '
-
-# NVHPC settings
-prebuildopts += 'sed -i "/NVHPC/,+s|^#||" makefile.include && '
-prebuildopts += 'sed -i "s|#\(NVVERSION\s\+=\) 21.11|\\1 ${EBVERSIONNVHPC}|" makefile.include && '
-prebuildopts += 'sed -i "/NVROOT\s\+=/,+s|^#||" makefile.include && '
-
-# Improves performance when using NV HPC-SDK >=21.11 and CUDA >11.2
-prebuildopts += 'sed -i "/OFLAG_IN/,+s|^#||" makefile.include && '
-prebuildopts += 'sed -i "/SOURCE_IN/,+s|^#||" makefile.include && '
-
-# HDF5 support
-prebuildopts += 'sed -i "/DVASP_HDF5/,+s|^#||" makefile.include && '
-prebuildopts += 'sed -i "s|#\(HDF5_ROOT\s\+?=\) /path/to/your/hdf5/installation|\\1 ${EBROOTHDF5}|" makefile.include && '
-prebuildopts += 'sed -i "/L\$(HDF5_ROOT)\/lib -lhdf5_fortran/,+s|^#||" makefile.include && '
-prebuildopts += 'sed -i "/I\$(HDF5_ROOT)\/include/,+s|^#||" makefile.include && '
-
-# Wannier90 interface
-# nejde zatim zkompilovat
-#prebuildopts += 'sed -i "/DVASP2WANNIER90/,+s|^#||" makefile.include && '
-#prebuildopts += 'sed -i "s|#\(WANNIER90_ROOT\s\+?=\) /path/to/your/wannier90/installation|\\1 ${EBROOTWANNIER90}|" makefile.include && '
-#prebuildopts += 'sed -i "/L\$(WANNIER90_ROOT)\/lib -lwannier/,+s|^#||" makefile.include && '
-
-# scaLAPACK
-# crashes on /apps/all/binutils/2.35-GCCcore-10.2.0/bin/ld: cannot find -lscalapack
-prebuildopts += 'sed -i "s/\$(SCALAPACK)//" makefile.include && '
-prebuildopts += '{ echo ""; echo "# scaLAPACK"; echo SCALAPACK_ROOT ?= \$\(NVROOT\)/comm_libs/mpi/lib; } >> makefile.include && '
-prebuildopts += 'echo "LLIBS += -L\$(NVHPC)/comm_libs/mpi/lib -Mscalapack" >> makefile.include && '
-
 # VASP uses LIBS as a list of folders
 prebuildopts += 'unset LIBS && '
 
@@ -88,8 +64,9 @@ sanity_check_paths = {
 }
 
 modluafooter = """
-    add_property("state","license"),
-    add_property("arch", "gpu"),
+add_property('state','license')
+add_property('arch', 'gpu')
 """
 
+
 moduleclass = 'phys'
diff --git a/x/xxd/xxd-8.2.4220-GCCcore-11.3.0.eb b/x/xxd/xxd-8.2.4220-GCCcore-11.3.0.eb
new file mode 100644
index 00000000..b099bb09
--- /dev/null
+++ b/x/xxd/xxd-8.2.4220-GCCcore-11.3.0.eb
@@ -0,0 +1,43 @@
+# IT4Innovations 2022
+# JK
+#16007
+
+# Last contribution from the NIHR Biomedical Research Centre
+# Guy's and St Thomas' NHS Foundation Trust and King's College London
+# uploaded by J. Sassmannshausen
+
+easyblock = 'MakeCp'
+
+name = 'xxd'
+version = '8.2.4220'
+
+homepage = 'https://www.vim.org'
+description = """xxd is part of the VIM package and this will only install xxd, not vim!
+xxd converts to/from hexdumps of binary files."""
+
+toolchain = {'name': 'GCCcore', 'version': '11.3.0'}
+
+source_urls = ['https://github.com/vim/vim/archive/refs/tags']
+sources = ['v%(version)s.tar.gz']
+checksums = [
+    '8b0406834b4f03af8bc6dedbf4c69977f7b9df6905182623842d7c4f3065c604',  # v8.2.4220.tar.gz
+]
+
+builddependencies = [
+    ('binutils', '2.38'),
+]
+
+start_dir = 'src/xxd'
+
+files_to_copy = [
+    (['xxd'], 'bin'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/xxd'],
+    'dirs': [],
+}
+
+sanity_check_commands = ["xxd -h 2>&1 | grep -A 4 '^Usage:'"]
+
+moduleclass = 'tools'