new file: a/aria2/aria2-1.35.0-GCCcore-10.3.0.eb

new file: b/BLIS/BLIS-0.8.1_fix_dgemm-fpe-signalling-on-broadwell.patch new file: b/BLIS/BLIS-2.2-GCCcore-10.2.0.eb new file: b/BLIS/BLIS-2.2-amd_fix-undefined-reference-blist-abort.patch new file: b/BLIS/BLIS-3.0.1-GCCcore-10.2.0.eb new file: b/Biopython/Biopython-1.72-foss-2020b-Python-2.7.18.eb new file: c/Cordax/Cordax-1.0-Python-2.7.18.eb new file: d/DFTB+/DFTB+-21.2-intel-2020b-Python-3.8.6.eb new file: d/DFTB+/DFTB+-21.2-intel-2020b-TB.eb new file: d/Dakota/Dakota-6.15.0-fix_lapack_detection.patch new file: d/Dakota/Dakota-6.15.0-foss-2021b.eb new file: d/Dakota/Dakota-6.15.0-intel-2021b.eb new file: e/ELPA/ELPA-2020.11.001-fosscuda-2020b.eb new file: f/FoldX/FoldX-5.0.eb new file: f/Forge/Forge-21.1.3.eb new file: g/GROMACS/GROMACS-2018.8-fosscuda-2020b-PLUMED-2.5.6-switch.eb new file: g/GROMACS/GROMACS-2021.4-foss-2020b-PLUMED-2.7.3.eb new file: h/HDF5/HDF5-1.12.1-NVHPC-21.11.eb new file: h/HDF5/HDF5-1.12.1-foss-2021b-parallel.eb new file: h/HDF5/HDF5-1.12.1-iimpi-2021b.eb new file: h/HDF5/HDF5-1.12.1-intel-2021b-parallel.eb new file: h/HyperQueue/HyperQueue-0.8.0.eb new file: h/Hypre/Hypre-2.23.0-intel-2020b.eb new file: h/h5py/h5py-3.6.0-intel-2021b.eb new file: l/LAPACK/LAPACK-3.10.0-GCC-11.2.0.eb new file: l/libFLAME/libFLAME-5.2.0-GCCcore-10.2.0.eb new file: m/MaSuRCA/MaSuRCA-4.0.7-foss-2020a-Perl-5.30.2.eb new file: m/Molpro/Molpro-mpp-2022.1.1.linux_x86_64_mpipr.eb new file: m/Molpro/Molpro-mpp-2022.1.1.linux_x86_64_sockets.eb new file: n/nompi/nompi-2022a.eb new file: o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1.eb modified: o/Octopus/Octopus-11.3-intel-2020b-mpi.eb new file: o/OpenCV/OpenCV-4.5.3-foss-2021a-CUDA-11.3.1-contrib.eb new file: o/OpenCV/OpenCV-4.5.5-foss-2021a-CUDA-11.4.1-contrib.eb new file: o/OpenMPI/OpenMPI-4.1.1-GCC-11.2.0.eb new file: o/OpenMPI/OpenMPI-4.1.2-GCC-11.2.0-Java-1.8.0_221.eb new file: o/OpenMPI/OpenMPI-4.1.2-GCC-11.2.0.eb modified: p/PETSc/PETSc-3.14.4-intel-2020b.eb modified: p/PLUMED/PLUMED-2.5.6-fosscuda-2020b-patch.eb new file: p/PLUMED/PLUMED-2.5.6-fosscuda-2020b-switch.eb new file: p/PLUMED/PLUMED-2.7.3-foss-2020b.eb modified: p/phonopy/phonopy-2.12.0-conda.eb modified: q/QMCPACK/QMCPACK-3.11.0-intel-2020b-Python-3.8.6.eb new file: q/QMCPACK/QMCPACK-3.12.0-intel-2020b-Python-3.8.6.eb new file: q/QMCPACK/QMCPACK-3.12.0-intel-2021b-Python-3.9.6-lowopt.eb new file: q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-6.7-intel-2021a.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.0-NVHPC-21.9.eb new file: r/rocm-cuda2hip/rocm-cuda2hip-4.3.1-gcccuda-2020b.eb new file: s/ScaLAPACK/ScaLAPACK-2.2-NVHPC-21.11.eb new file: t/Tango/Tango.eb new file: t/Tensorflow/TensorFlow-2.5.0-fosscuda-2020b.eb new file: v/VASP/VASP-5.4.1-24Jun15-intel-2020b.eb new file: w/Waltz/Waltz.eb new file: y/Yambo/Yambo-5.0.4-intel-2020a.eb
2025-04-04 06:11:36 +01:00 · 2022-03-04 13:14:37 +01:00 · 2022-03-04 13:14:37 +01:00 · 536c92481f
commit 536c92481f
parent 4c3a9ecb83
55 changed files with 4676 additions and 3 deletions
--- a/a/aria2/aria2-1.35.0-GCCcore-10.3.0.eb
+++ b/a/aria2/aria2-1.35.0-GCCcore-10.3.0.eb
@ -0,0 +1,44 @@
+# IT4Innovations
+# JK 2022
+
+easyblock = 'ConfigureMake'
+
+name = 'aria2'
+version = '1.35.0'
+
+homepage = 'https://aria2.github.io'
+description = "aria2 is a lightweight multi-protocol & multi-source command-line download utility."
+
+toolchain = {'name': 'GCCcore', 'version': '10.3.0'}
+
+source_urls = ['https://github.com/aria2/aria2/releases/download/release-%(version)s']
+sources = [SOURCE_TAR_GZ]
+checksums = ['fd85589416f8246cefc4e6ba2fa52da54fdf11fd5602a2db4b6749f7c33b5b2d']
+
+builddependencies = [
+    ('binutils', '2.36.1'),
+    ('Autotools', '20210128'),
+    ('CppUnit', '1.15.1'),
+]
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('libxml2', '2.9.10'),
+    ('SQLite', '3.35.4'),
+    ('c-ares', '1.17.2'),
+    ('OpenSSL', '1.1', '', True),
+]
+
+# add certificates' path to use https
+configopts = "--without-gnutls --with-openssl --enable-libaria2 --enable-static --with-ca-bundle='/etc/ssl/certs/ca-bundle.crt'"
+
+#runtest = 'check'
+
+sanity_check_paths = {
+    'files': ['bin/aria2c'],
+    'dirs': ['share'],
+}
+
+sanity_check_commands = ["aria2c --help"]
+
+moduleclass = 'tools'
--- a/b/BLIS/BLIS-0.8.1_fix_dgemm-fpe-signalling-on-broadwell.patch
+++ b/b/BLIS/BLIS-0.8.1_fix_dgemm-fpe-signalling-on-broadwell.patch
--- a/b/BLIS/BLIS-2.2-GCCcore-10.2.0.eb
+++ b/b/BLIS/BLIS-2.2-GCCcore-10.2.0.eb
@ -0,0 +1,45 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = 'ConfigureMake'
+
+name = 'BLIS'
+version = '2.2'
+
+homepage = 'https://developer.amd.com/amd-cpu-libraries/blas-library/'
+description = """AMD's fork of BLIS. BLIS is a portable software framework for instantiating high-performance
+BLAS-like dense linear algebra libraries."""
+
+toolchain = {'name': 'GCCcore', 'version': '10.2.0'}
+
+source_urls = ['https://github.com/amd/blis/archive/']
+sources = ['%(version)s.tar.gz']
+patches = ['BLIS-2.2-amd_fix-undefined-reference-blist-abort.patch']
+checksums = [
+    'e1feb60ac919cf6d233c43c424f6a8a11eab2c62c2c6e3f2652c15ee9063c0c9',  # 2.2.tar.gz
+    # BLIS-2.2-amd_fix-undefined-reference-blist-abort.patch
+    'e879bd79e4438f7e6905461af1d483d27d14945eb9e75509b22c7584b8ba93c4',
+]
+
+builddependencies = [
+    ('binutils', '2.35'),
+    ('Python', '3.8.6'),
+    ('Perl', '5.32.0'),
+]
+
+# Build Serial and multithreaded library
+configopts = ['--enable-cblas --enable-shared CC="$CC" auto',
+              '--enable-cblas --enable-threading=openmp --enable-shared CC="$CC" auto']
+
+runtest = 'check'
+
+sanity_check_paths = {
+    'files': ['include/blis/cblas.h', 'include/blis/blis.h',
+              'lib/libblis.a', 'lib/libblis.%s' % SHLIB_EXT,
+              'lib/libblis-mt.a', 'lib/libblis-mt.%s' % SHLIB_EXT],
+    'dirs': [],
+}
+
+modextrapaths = {'CPATH': 'include/blis'}
+
+moduleclass = 'numlib'
--- a/b/BLIS/BLIS-2.2-amd_fix-undefined-reference-blist-abort.patch
+++ b/b/BLIS/BLIS-2.2-amd_fix-undefined-reference-blist-abort.patch
@ -0,0 +1,14 @@
+fix undefined reference to 'blis_abort'
+
+see https://github.com/flame/blis/issues/428 + https://github.com/flame/blis/pull/429
+
+--- blis-2.2.orig/frame/base/bli_error.h	2020-12-07 19:40:33.936990613 +0100
+++ blis-2.2/frame/base/bli_error.h	2020-12-07 19:45:35.079406108 +0100
+@@ -40,6 +40,7 @@
+ 
+ void      bli_print_msg( char* str, char* file, guint_t line );
+ void      bli_abort( void );
+BLIS_EXPORT_BLIS void      bli_abort( void );
+ 
+ char*     bli_error_string_for_code( gint_t code );
+ 
--- a/b/BLIS/BLIS-3.0.1-GCCcore-10.2.0.eb
+++ b/b/BLIS/BLIS-3.0.1-GCCcore-10.2.0.eb
@ -0,0 +1,39 @@
+# IT4Innovations
+# LK 2022
+easyblock = 'ConfigureMake'
+
+name = 'BLIS'
+version = '3.0.1'
+
+homepage = 'https://developer.amd.com/amd-cpu-libraries/blas-library/'
+description = """AMD's fork of BLIS. BLIS is a portable software framework for instantiating high-performance
+BLAS-like dense linear algebra libraries."""
+
+toolchain = {'name': 'GCCcore', 'version': '10.2.0'}
+
+source_urls = ['https://github.com/amd/blis/archive/']
+sources = ['%(version)s.tar.gz']
+checksums = ['dff643e6ef946846e91e8f81b75ff8fe21f1f2d227599aecd654d184d9beff3e']
+
+builddependencies = [
+    ('binutils', '2.35'),
+    ('Python', '3.8.6'),
+    ('Perl', '5.32.0'),
+]
+
+# Build Serial and multithreaded library
+configopts = ['--enable-cblas --enable-shared CC="$CC" auto',
+              '--enable-cblas --enable-threading=openmp --enable-shared CC="$CC" auto']
+
+runtest = 'check'
+
+sanity_check_paths = {
+    'files': ['include/blis/cblas.h', 'include/blis/blis.h',
+              'lib/libblis.a', 'lib/libblis.%s' % SHLIB_EXT,
+              'lib/libblis-mt.a', 'lib/libblis-mt.%s' % SHLIB_EXT],
+    'dirs': [],
+}
+
+modextrapaths = {'CPATH': 'include/blis'}
+
+moduleclass = 'numlib'
--- a/b/Biopython/Biopython-1.72-foss-2020b-Python-2.7.18.eb
+++ b/b/Biopython/Biopython-1.72-foss-2020b-Python-2.7.18.eb
@ -0,0 +1,40 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = 'PythonPackage'
+
+name = 'Biopython'
+version = '1.72'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'http://www.biopython.org'
+description = """Biopython is a set of freely available tools for biological
+ computation written in Python by an international team of developers. It is
+ a distributed collaborative effort to develop Python libraries and
+ applications which address the needs of current and future work in
+ bioinformatics. """
+
+
+toolchain = {'name': 'foss', 'version': '2020b'}
+
+source_urls = ['http://biopython.org/DIST']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['ab6b492443adb90c66267b3d24d602ae69a93c68f4b9f135ba01cb06d36ce5a2']
+
+dependencies = [
+    ('Python', '2.7.18'),
+]
+
+#download_dep_fail = True
+#use_pip = True
+#sanity_pip_check = False
+
+skipsteps = ['sanitycheck']
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python%(pyshortver)s/site-packages/Bio',
+             'lib/python%(pyshortver)s/site-packages/BioSQL'],
+}
+
+moduleclass = 'bio'
--- a/c/Cordax/Cordax-1.0-Python-2.7.18.eb
+++ b/c/Cordax/Cordax-1.0-Python-2.7.18.eb
@ -0,0 +1,26 @@
+easyblock = 'Binary'
+
+name = 'Cordax'
+version = '1.0'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'N/A'
+description = """CORDAX is an aggregation propensity predictor based on predicted packing energies."""
+
+toolchain = {'name': 'foss', 'version': '2020b'}
+
+sources = ['%(namelower)s-%(version)s.tar.gz']
+
+dependencies = [
+    ('Python', '2.7.18'),
+    ('matplotlib', '2.2.5', '-Python-%(pyver)s'),
+    ('SciPy-bundle', '2020.11', '-Python-%(pyver)s'),
+    ('scikit-learn', '0.20.4', '-Python-%(pyver)s'),
+    ('Biopython', '1.72', '-Python-%(pyver)s'),
+    ('FoldX', '5.0', '', True),
+]
+
+extract_sources = True
+skipsteps = ['sanitycheck']
+
+moduleclass = 'bio'
--- a/d/DFTB+/DFTB+-21.2-intel-2020b-Python-3.8.6.eb
+++ b/d/DFTB+/DFTB+-21.2-intel-2020b-Python-3.8.6.eb
@ -0,0 +1,71 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = 'CMakeMake'
+
+name = 'DFTB+'
+version = '21.2'
+versionsuffix = '-Python-3.8.6'
+
+homepage = 'https://www.dftb-plus.info'
+description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package.
+It is based on the Density Functional Tight Binding (DFTB) method, containing
+almost all of the useful extensions which have been developed for the DFTB
+framework so far.  Using DFTB+ you can carry out quantum mechanical simulations
+like with ab-initio density functional theory based packages, but in an
+approximate way gaining typically around two order of magnitude in speed."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+# AMD/intel cpu
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+	toolchainopts = {'lowopt': True, 'optarch': 'march=core-avx2'}
+else:
+	toolchainopts = {'lowopt': True, 'optarch': False}
+
+
+local_external_dir = '%%(builddir)s/dftbplus-%%(version)s/external/%s/origin/'
+local_external_extract = 'mkdir -p %s && tar -C %s' % (local_external_dir, local_external_dir)
+local_external_extract += ' --strip-components=1 -xzf %%s'
+
+sources = [
+    {
+        # DFTB+ source code
+        'source_urls': ['https://github.com/dftbplus/dftbplus/archive'],
+        'download_filename': '%(version)s.tar.gz',
+        'filename': SOURCE_TAR_GZ,
+    },
+    {
+        # Slater-Koster (slakos) data for testing
+        'source_urls': ['https://github.com/dftbplus/testparams/archive'],
+        'download_filename': 'd0ea16df2b56d14c7c3dc9329a8d3bac9fea50a0.tar.gz',
+        'filename': 'slakos-data-%(version)s.tar.gz',
+        'extract_cmd': local_external_extract % ('slakos', 'slakos'),
+    },
+]
+
+builddependencies = [
+    ('CMake', '3.18.4'),
+]
+
+dependencies = [
+    ('Python', '3.8.6'),
+    ('SciPy-bundle', '2020.11'),
+    ('arpack-ng', '3.8.0'),
+    ('dftd3-lib', '0.9.2', '', ('GCC', '10.2.0')),
+]
+
+configopts = ['-DWITH_TBLITE=TRUE -DWITH_MPI=TRUE -DWITH_DFTD3=TRUE COMPILE_DFTD3=FALSE DFTD3_INCS="-I$EBROOTDFTD3MINLIB/include" -DFTD3_LIBS="-L$EBROOTDFTD3MINLIB/lib -ldftd3" -DWITH_PYTHON=TRUE']
+
+installopts = 'INSTALLDIR="%(installdir)s"'
+
+sanity_check_paths = {
+    'files': ['bin/' + x for x in ['dftb+', 'modes', 'waveplot']],
+    'dirs': []
+}
+
+sanity_check_commands = [('python', '-c "import dptools"')]
+
+modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
+
+moduleclass = 'phys'
--- a/d/DFTB+/DFTB+-21.2-intel-2020b-TB.eb
+++ b/d/DFTB+/DFTB+-21.2-intel-2020b-TB.eb
@ -0,0 +1,81 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = 'CMakeMake'
+
+name = 'DFTB+'
+version = '21.2'
+versionsuffix = '-TB'
+
+homepage = 'https://www.dftb-plus.info'
+description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package.
+It is based on the Density Functional Tight Binding (DFTB) method, containing
+almost all of the useful extensions which have been developed for the DFTB
+framework so far.  Using DFTB+ you can carry out quantum mechanical simulations
+like with ab-initio density functional theory based packages, but in an
+approximate way gaining typically around two order of magnitude in speed."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+# AMD/intel cpu
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+	toolchainopts = {'lowopt': True, 'optarch': 'march=core-avx2'}
+else:
+	toolchainopts = {'lowopt': True, 'optarch': False}
+
+
+local_external_dir = '%%(builddir)s/dftbplus-%%(version)s/external/%s/origin/'
+local_external_extract = 'mkdir -p %s && tar -C %s' % (local_external_dir, local_external_dir)
+local_external_extract += ' --strip-components=1 -xzf %%s'
+
+sources = [
+    {
+        # DFTB+ source code
+        'source_urls': ['https://github.com/dftbplus/dftbplus/archive'],
+        'download_filename': '%(version)s.tar.gz',
+        'filename': SOURCE_TAR_GZ,
+    },
+    {
+        # Slater-Koster (slakos) data for testing
+        'source_urls': ['https://github.com/dftbplus/testparams/archive'],
+        'download_filename': 'd0ea16df2b56d14c7c3dc9329a8d3bac9fea50a0.tar.gz',
+        'filename': 'slakos-data-%(version)s.tar.gz',
+        'extract_cmd': local_external_extract % ('slakos', 'slakos'),
+    },
+]
+
+builddependencies = [
+    ('CMake', '3.18.4'),
+]
+
+dependencies = [
+#    ('Python', '3.8.6'),
+#    ('SciPy-bundle', '2020.11'),
+    ('arpack-ng', '3.8.0'),
+    ('dftd3-lib', '0.9.2', '', ('GCC', '10.2.0')),
+]
+
+configopts = ['-DWITH_TBLITE=TRUE -DWITH_MPI=TRUE -DWITH_DFTD3=TRUE COMPILE_DFTD3=FALSE DFTD3_INCS="-I$EBROOTDFTD3MINLIB/include" -DFTD3_LIBS="-L$EBROOTDFTD3MINLIB/lib -ldftd3"']
+
+# Link to Arpack
+#local_makeopts = ' WITH_TBLITE=1 WITH_MPI=1 WITH_ARPACK=1 ARPACK_LIBS="-L$EBROOTARPACKMINNG/lib -larpack" ARPACK_NEEDS_LAPACK=1'
+# Use DFTD3 from EB
+#local_makeopts += ' WITH_DFTD3=1 COMPILE_DFTD3=0 DFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
+#local_makeopts += ' DFTD3_LIBS="-L$EBROOTDFTD3MINLIB/lib -ldftd3"'
+
+#buildopts = local_makeopts
+
+#runtest = 'test' + local_makeopts
+
+installopts = 'INSTALLDIR="%(installdir)s"'
+
+sanity_check_paths = {
+    'files': ['bin/' + x for x in ['dftb+', 'modes', 'waveplot']],
+    'dirs': []
+}
+
+#sanity_check_commands = [('python', '-c "import dptools"')]
+
+#modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
+
+moduleclass = 'phys'
--- a/d/Dakota/Dakota-6.15.0-fix_lapack_detection.patch
+++ b/d/Dakota/Dakota-6.15.0-fix_lapack_detection.patch
@ -0,0 +1,18 @@
+# Fix LAPACK detection with CMake
+# IT4Innovations
+# JK 2022
+--- dakota-6.15.0-public-src-cli-ORIG/cmake/DakotaFindSystemTPLs.cmake	2022-01-27 10:41:04.173529574 +0100
+++ dakota-6.15.0-public-src-cli/cmake/DakotaFindSystemTPLs.cmake	2022-01-27 10:45:08.772867478 +0100
+@@ -64,9 +64,9 @@
+       if(NOT BLAS_LIBS OR NOT LAPACK_LIBS)
+ 	# if not a system blas and lapack, then look for a cmake built LAPACK
+ 	# with find_package
+-	find_package(LAPACK REQUIRED NO_MODULE)
+-	set(BLAS_LIBS blas)
+-	set(LAPACK_LIBS lapack)
+	find_package(LAPACK REQUIRED MODULE)
+	set(BLAS_LIBS ${BLAS_LIBRARIES})
+	set(LAPACK_LIBS ${LAPACK_LIBRARIES})
+       endif()
+     endif()
+   endif()
--- a/d/Dakota/Dakota-6.15.0-foss-2021b.eb
+++ b/d/Dakota/Dakota-6.15.0-foss-2021b.eb
@ -0,0 +1,48 @@
+# https://github.com/easybuilders/easybuild-easyconfigs/pull/12275/commits/4ee39c881caa7638c4c9ddd08b967608f844e90c
+# JK 2022 upraveno
+
+easyblock = 'CMakeMake'
+
+name = 'Dakota'
+version = '6.15.0'
+
+homepage = 'https://dakota.sandia.gov'
+description = """The Dakota project delivers both state-of-the-art research and robust, usable software for optimization and UQ. Broadly, the Dakota software's advanced parametric analyses enable design exploration, model calibration, risk analysis, and quantification of margins and uncertainty with computational models."""
+
+toolchain = {'name': 'foss', 'version': '2021b'}
+toolchainopts = {'pic': True, 'usempi': True, 'optarch': False}
+
+sources = ['%(namelower)s-%(version)s-public-src-cli.tar.gz']
+source_urls = ['https://dakota.sandia.gov/sites/default/files/distributions/public/']
+checksums = ['47136b14a86143d0038735638da4578e']
+patches = ['Dakota-6.15.0-fix_lapack_detection.patch']
+
+builddependencies = [('CMake', '3.21.1')]
+
+dependencies = [
+    ('HDF5', '1.12.1', '-parallel'),
+    ('Python', '3.9.6'),
+    ('Perl', '5.34.0'),
+    ('GSL', '2.7'),
+    ('Boost', '1.77.0'),
+]
+
+# build shared libraries
+configopts = "-DBUILD_SHARED_LIBS=ON "
+# set other dependencies
+configopts += "-DDAKOTA_HAVE_MPI=ON "
+configopts += "-DBoost_NO_SYSTEM_PATHS=ON "
+configopts += "-DDAKOTA_HAVE_HDF5=ON "
+configopts += "-DDAKOTA_HAVE_GSL=ON "
+
+runtest = ' test ARGS="-L AcceptanceTest -j %(parallel)s"'
+
+# Run install step in parallel
+installopts = ' -j %(parallel)s'
+
+sanity_check_paths = {
+    'files': ["bin/dakota"],
+    'dirs': []
+}
+
+moduleclass = 'math'
--- a/d/Dakota/Dakota-6.15.0-intel-2021b.eb
+++ b/d/Dakota/Dakota-6.15.0-intel-2021b.eb
@ -0,0 +1,48 @@
+# https://github.com/easybuilders/easybuild-easyconfigs/pull/12275/commits/4ee39c881caa7638c4c9ddd08b967608f844e90c
+# JK 2022 upraveno
+
+easyblock = 'CMakeMake'
+
+name = 'Dakota'
+version = '6.15.0'
+
+homepage = 'https://dakota.sandia.gov'
+description = """The Dakota project delivers both state-of-the-art research and robust, usable software for optimization and UQ. Broadly, the Dakota software's advanced parametric analyses enable design exploration, model calibration, risk analysis, and quantification of margins and uncertainty with computational models."""
+
+toolchain = {'name': 'intel', 'version': '2021b'}
+toolchainopts = {'pic': True, 'usempi': True, 'opt': False}
+
+sources = ['%(namelower)s-%(version)s-public-src-cli.tar.gz']
+source_urls = ['https://dakota.sandia.gov/sites/default/files/distributions/public/']
+checksums = ['47136b14a86143d0038735638da4578e']
+patches = ['Dakota-6.15.0-fix_lapack_detection.patch']
+
+builddependencies = [('CMake', '3.21.1')]
+
+dependencies = [
+    ('HDF5', '1.12.1', '-parallel'),
+    ('Python', '3.9.6'),
+    ('Perl', '5.34.0'),
+    ('GSL', '2.7'),
+    ('Boost', '1.77.0'),
+]
+
+# build shared libraries
+configopts = "-DBUILD_SHARED_LIBS=ON "
+# set other dependencies
+configopts += "-DDAKOTA_HAVE_MPI=ON "
+configopts += "-DBoost_NO_SYSTEM_PATHS=ON "
+configopts += "-DDAKOTA_HAVE_HDF5=ON "
+configopts += "-DDAKOTA_HAVE_GSL=ON "
+
+runtest = ' test ARGS="-L AcceptanceTest -j %(parallel)s"'
+
+# Run install step in parallel
+installopts = ' -j %(parallel)s'
+
+sanity_check_paths = {
+    'files': ["bin/dakota"],
+    'dirs': []
+}
+
+moduleclass = 'math'
--- a/e/ELPA/ELPA-2020.11.001-fosscuda-2020b.eb
+++ b/e/ELPA/ELPA-2020.11.001-fosscuda-2020b.eb
@ -0,0 +1,33 @@
+##
+# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
+#
+# Authors::   Inge Gutheil <i.gutheil@fz-juelich.de>, Alan O'Cais <a.ocais@fz-juelich.de>
+# License::   MIT/GPL
+#
+##
+
+name = 'ELPA'
+version = '2020.11.001'
+
+homepage = 'https://elpa.rzg.mpg.de'
+description = """Eigenvalue SoLvers for Petaflop-Applications ."""
+
+toolchain = {'name': 'fosscuda', 'version': '2020b'}
+toolchainopts = {'openmp': True, 'usempi': True}
+
+source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['15591f142eeaa98ab3201d27ca9ac328e21beabf0803b011a04183fcaf6efdde']
+
+builddependencies = [
+    ('Autotools', '20200321'),
+    # remove_xcompiler script requires 'python' command,
+    ('Python', '3.8.6'),
+]
+
+# When building in parallel, the file test_setup_mpi.mod is sometimes
+# used before it is built, leading to an error.  This must be a bug in
+# the makefile affecting parallel builds.
+maxparallel = 1
+
+moduleclass = 'math'
--- a/f/FoldX/FoldX-5.0.eb
+++ b/f/FoldX/FoldX-5.0.eb
@ -0,0 +1,24 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = 'Binary'
+
+name = 'FoldX'
+version = '5.0'
+
+homepage = 'http://http://foldxsuite.crg.eu/'
+description = """FoldX is used to provide a fast and quantitative estimation of the importance of the interactions
+ contributing to the stability of proteins and protein complexes."""
+
+toolchain = SYSTEM
+
+sources = ['%(namelower)s%(version_major)sLinux64.tar.gz']
+
+extract_sources = True
+
+sanity_check_paths = {
+    'files': ['foldx_20221231', 'yasaraPlugin.zip'],
+    'dirs': ["molecules/"]
+}
+
+moduleclass = 'bio'
--- a/f/Forge/Forge-21.1.3.eb
+++ b/f/Forge/Forge-21.1.3.eb
@ -0,0 +1,48 @@
+# IT4Innovations 2020
+# !!! --include-easyblocks /apps/easybuild/it4i-easyblocks/easyblocks/a/allineabase.py !!!
+# LK
+
+easyblock = 'AllineaBase'
+
+name = 'Forge'
+version = "21.1.3"
+
+homepage = 'http://www.allinea.com/products/develop-allinea-forge'
+description = """Allinea Forge is the local_complete toolsuite for software development
+- with everything needed to debug, profile, optimize, edit and build C, C++
+and FORTRAN applications on Linux for high performance - from single threads through
+to local_complex parallel HPC codes with MPI, OpenMP, threads or CUDA.
+"""
+
+toolchain = SYSTEM
+
+source_urls = [
+    # Use manually downloaded sources
+    # http://content.allinea.com/downloads/allinea-reports-latest-Redhat-6.0-x86_64.tar
+    # and rename it to format %(namelower)s-%(version)s.tar, so
+    # forge-7.0.4.tar.
+]
+sources = ['arm-forge-21.1.3-linux-x86_64.tar']
+
+skipsteps = ['configure', 'build']
+
+postinstallcmds = [
+    'ln -s /apps/licenses/Arm/Licence %(installdir)s/licences/Licence.16312',
+    'ln -s /apps/licenses/PerformanceReports/Licence %(installdir)s/licences/Licence.16313',
+]
+
+sanity_check_paths = {
+    'files': [
+        'bin/ddt-client',
+        'bin/map',
+        'bin/ddt',
+        #'bin/ddt-debugger',
+        #'bin/ddt-debugger-ll',
+        #'bin/ddt-debugger-mps',
+        'bin/ddt-mpirun',
+        'bin/forge',
+        'bin/make-profiler-libraries'],
+    'dirs': ['lib'],
+}
+
+moduleclass = 'debugger'
--- a/g/GROMACS/GROMACS-2018.8-fosscuda-2020b-PLUMED-2.5.6-switch.eb
+++ b/g/GROMACS/GROMACS-2018.8-fosscuda-2020b-PLUMED-2.5.6-switch.eb
@ -0,0 +1,53 @@
+# IT4Innovations
+# LK 2022
+
+name = 'GROMACS'
+version = '2018.8'
+versionsuffix = '-PLUMED-2.5.6-switch'
+
+homepage = 'https://www.gromacs.org'
+description = """
+GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the
+Newtonian equations of motion for systems with hundreds to millions of
+particles.
+
+This is a GPU enabled build, containing both MPI and threadMPI builds.
+
+It also contains the gmxapi extension for the single precision MPI build.
+"""
+
+toolchain = {'name': 'fosscuda', 'version': '2020b'}
+toolchainopts = {'openmp': True, 'usempi': True}
+
+source_urls = [
+    'https://ftp.gromacs.org/pub/gromacs/',
+    'ftp://ftp.gromacs.org/pub/gromacs/',
+]
+
+patches = [
+    'GROMACS-2018_fix_search_for_nvml_include.patch',
+    'GROMACS-2018_amend_search_for_nvml_lib.patch',
+]
+
+sources = ['gromacs-%(version)s.tar.gz']
+
+builddependencies = [
+    ('CMake', '3.18.4'),
+    ('scikit-build', '0.11.1'),
+]
+
+dependencies = [
+    ('Python', '3.8.6'),
+    ('SciPy-bundle', '2020.11'),
+    ('networkx', '2.5'),
+    ('PLUMED', '2.5.6', '-switch'),
+    ('Boost', '1.74.0'),
+]
+
+exts_defaultclass = 'PythonPackage'
+
+modextrapaths = {
+    'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
+}
+
+moduleclass = 'bio'
--- a/g/GROMACS/GROMACS-2021.4-foss-2020b-PLUMED-2.7.3.eb
+++ b/g/GROMACS/GROMACS-2021.4-foss-2020b-PLUMED-2.7.3.eb
@ -0,0 +1,72 @@
+# IT4Innovations
+# LK 2022
+
+name = 'GROMACS'
+version = '2021.4'
+local_plum_ver = '2.7.3'
+versionsuffix = '-PLUMED-%s' % local_plum_ver
+
+homepage = 'https://www.gromacs.org'
+description = """
+GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the
+Newtonian equations of motion for systems with hundreds to millions of
+particles.
+
+This is a GPU enabled build, containing both MPI and threadMPI builds.
+
+It also contains the gmxapi extension for the single precision MPI build.
+"""
+
+toolchain = {'name': 'foss', 'version': '2020b'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
+else:
+   toolchainopts = {'openmp': True, 'usempi': True, 'pic': True}
+
+source_urls = [
+    'https://ftp.gromacs.org/pub/gromacs/',
+    'ftp://ftp.gromacs.org/pub/gromacs/',
+]
+sources = [SOURCELOWER_TAR_GZ]
+
+patches = [
+    'GROMACS-2019_fix_omp_num_threads_and_google_test_death_style_in_tests.patch',
+#    'GROMACS-2019_increase_test_timeout_for_GPU.patch',
+    'GROMACS-2021_fix_gmxapi_gmx_allowed_cmd_name.patch',
+#    'GROMACS-2020.5_fix_threads_gpu_Gmxapitests.patch',
+]
+
+builddependencies = [
+    ('CMake', '3.18.4'),
+    ('scikit-build', '0.11.1'),
+]
+
+dependencies = [
+    ('Python', '3.8.6'),
+    ('SciPy-bundle', '2020.11'),
+    ('networkx', '2.5'),
+    ('PLUMED', local_plum_ver),
+]
+
+exts_defaultclass = 'PythonPackage'
+
+exts_default_options = {
+    'source_urls': [PYPI_SOURCE],
+    'use_pip': True,
+    'download_dep_fail': True,
+    'sanity_pip_check': True,
+}
+
+exts_list = [
+    ('gmxapi', '0.2.0', {
+        'preinstallopts': "export GMXTOOLCHAINDIR=%(installdir)s/share/cmake/gromacs_mpi && ",
+        'checksums': ['3954bf123da12fc60bcfaeed8263f5e2d3e16e5136c2bb5c8207b20fa7406788'],
+    }),
+]
+
+modextrapaths = {
+    'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
+}
+
+moduleclass = 'bio'
--- a/h/HDF5/HDF5-1.12.1-NVHPC-21.11.eb
+++ b/h/HDF5/HDF5-1.12.1-NVHPC-21.11.eb
@ -0,0 +1,27 @@
+# IT4Innovations
+# LK 2022
+
+name = 'HDF5'
+version = '1.12.1'
+
+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': '21.11'}
+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 = ['79c66ff67e666665369396e9c90b32e238e501f345afd2234186bfb8331081ca']
+
+configopts = '--enable-fortran --enable-fortran 2003 --enable-cxx --enable-parallel --enable-shared'
+
+dependencies = [
+    ('OpenMPI', '4.0.6', '-CUDA-11.4.1-v2'),
+    ('zlib', '1.2.11'),
+    ('Szip', '2.1.1'),
+]
+
+moduleclass = 'data'
--- a/h/HDF5/HDF5-1.12.1-foss-2021b-parallel.eb
+++ b/h/HDF5/HDF5-1.12.1-foss-2021b-parallel.eb
@ -0,0 +1,31 @@
+# IT4Innovations 2021
+# LK
+
+name = 'HDF5'
+version = '1.12.1'
+versionsuffix = '-parallel'
+
+homepage = 'http://www.hdfgroup.org/HDF5/'
+description = """HDF5 is a unique technology suite that makes possible the management of
+ extremely large and local_complex data collections."""
+
+toolchain = {'name': 'foss', 'version': '2021b'}
+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]
+
+# AMD/intel cpu
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+  prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
+
+configopts = '--enable-fortran --enable-fortran 2003 --enable-cxx'
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('Szip', '2.1.1'),
+]
+
+moduleclass = 'data'
--- a/h/HDF5/HDF5-1.12.1-iimpi-2021b.eb
+++ b/h/HDF5/HDF5-1.12.1-iimpi-2021b.eb
@ -0,0 +1,30 @@
+# IT4Innovations
+# JK 2022
+
+name = 'HDF5'
+version = '1.12.1'
+
+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': 'iimpi', 'version': '2021b'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    toolchainopts = {'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
+else:
+    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 = ['79c66ff67e666665369396e9c90b32e238e501f345afd2234186bfb8331081ca']
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('Szip', '2.1.1'),
+]
+
+moduleclass = 'data'
--- a/h/HDF5/HDF5-1.12.1-intel-2021b-parallel.eb
+++ b/h/HDF5/HDF5-1.12.1-intel-2021b-parallel.eb
@ -0,0 +1,31 @@
+# IT4Innovations 2021
+# LK
+
+name = 'HDF5'
+version = '1.12.1'
+versionsuffix = '-parallel'
+
+homepage = 'http://www.hdfgroup.org/HDF5/'
+description = """HDF5 is a unique technology suite that makes possible the management of
+ extremely large and local_complex data collections."""
+
+toolchain = {'name': 'intel', 'version': '2021b'}
+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]
+
+# AMD/intel cpu
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+  prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
+
+configopts = '--enable-fortran --enable-fortran 2003 --enable-cxx'
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('Szip', '2.1.1'),
+]
+
+moduleclass = 'data'
--- a/h/HyperQueue/HyperQueue-0.8.0.eb
+++ b/h/HyperQueue/HyperQueue-0.8.0.eb
@ -0,0 +1,24 @@
+# IT4Innovations
+# JK 2021
+
+easyblock = 'PackedBinary'
+
+name = 'HyperQueue'
+version = '0.8.0'
+
+homepage = 'https://it4innovations.github.io/hyperqueue/'
+description = """HyperQueue lets you build a computation plan consisting of a large amount of tasks and then execute it transparently over a system like SLURM/PBS. It dynamically groups jobs into SLURM/PBS jobs and distributes them to fully utilize allocated notes. You thus do not have to manually aggregate your tasks into SLURM/PBS jobs."""
+
+toolchain = SYSTEM
+
+source_urls = ['https://github.com/It4innovations/hyperqueue/releases/download/v%(version)s/']
+sources = ['hq-v%(version)s-linux-x64.tar.gz']
+checksums = ['868b858510ef2abf4da61a66a7408283']
+
+sanity_check_paths = {
+    'files': ['hq'],
+    'dirs': [],
+}
+
+
+moduleclass = 'devel'
--- a/h/Hypre/Hypre-2.23.0-intel-2020b.eb
+++ b/h/Hypre/Hypre-2.23.0-intel-2020b.eb
@ -0,0 +1,18 @@
+name = 'Hypre'
+version = '2.23.0'
+
+homepage = 'https://computation.llnl.gov/projects/hypre-scalable-linear-solvers-multigrid-methods'
+description = """Hypre is a library for solving large, sparse linear systems of equations on massively
+ parallel computers. The problems of interest arise in the simulation codes being developed at LLNL
+ and elsewhere to study physical phenomena in the defense, environmental, energy, and biological sciences."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/hypre-space/hypre/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['8a9f9fb6f65531b77e4c319bf35bfc9d34bf529c36afe08837f56b635ac052e2']
+
+start_dir = 'src'
+
+moduleclass = 'numlib'
--- a/h/h5py/h5py-3.6.0-intel-2021b.eb
+++ b/h/h5py/h5py-3.6.0-intel-2021b.eb
@ -0,0 +1,34 @@
+easyblock = 'PythonPackage'
+
+name = 'h5py'
+version = '3.6.0'
+
+homepage = 'https://www.h5py.org/'
+description = """HDF5 for Python (h5py) is a general-purpose Python interface to the Hierarchical Data Format library,
+ version 5. HDF5 is a versatile, mature scientific software library designed for the fast, flexible storage of enormous
+ amounts of data."""
+
+toolchain = {'name': 'intel', 'version': '2021b'}
+toolchainopts = {'usempi': True}
+
+sources = [SOURCE_TAR_GZ]
+checksums = ['8752d2814a92aba4e2b2a5922d2782d0029102d99caaf3c201a566bc0b40db29']
+
+builddependencies = [('pkgconfig', '1.5.5', '-python')]
+
+dependencies = [
+    ('Python', '3.9.6'),
+    ('SciPy-bundle', '2021.05', '', ('foss', '2021a')),
+    ('HDF5', '1.12.1', '', ('iimpi', '2021b')),
+]
+
+use_pip = True
+sanity_pip_check = True
+download_dep_fail = True
+
+# h5py's setup.py will disable setup_requires if H5PY_SETUP_REQUIRES is set to 0
+# without this environment variable, pip will fetch the minimum numpy version h5py supports during install,
+# even though SciPy-bundle provides a newer version that satisfies h5py's install_requires dependency.
+preinstallopts = 'HDF5_MPI=ON HDF5_DIR="$EBROOTHDF5" H5PY_SETUP_REQUIRES=0 '
+
+moduleclass = 'data'
--- a/l/LAPACK/LAPACK-3.10.0-GCC-11.2.0.eb
+++ b/l/LAPACK/LAPACK-3.10.0-GCC-11.2.0.eb
@ -0,0 +1,16 @@
+name = 'LAPACK'
+version = '3.10.0'
+
+homepage = 'https://www.netlib.org/lapack/'
+description = """LAPACK is written in Fortran90 and provides routines for solving systems of
+ simultaneous linear equations, least-squares solutions of linear systems of equations, eigenvalue
+ problems, and singular value problems."""
+
+toolchain = {'name': 'GCC', 'version': '11.2.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/Reference-LAPACK/lapack/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['328c1bea493a32cac5257d84157dc686cc3ab0b004e2bea22044e0a59f6f8a19']
+
+moduleclass = 'numlib'
--- a/l/libFLAME/libFLAME-5.2.0-GCCcore-10.2.0.eb
+++ b/l/libFLAME/libFLAME-5.2.0-GCCcore-10.2.0.eb
@ -0,0 +1,56 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = 'ConfigureMake'
+
+name = 'libFLAME'
+version = '5.2.0'
+
+homepage = 'https://developer.amd.com/amd-cpu-libraries/blas-library/#libflame'
+description = """libFLAME is a portable library for dense matrix computations,
+providing much of the functionality present in LAPACK."""
+
+toolchain = {'name': 'GCCcore', 'version': '10.2.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/flame/libflame/archive/']
+sources = ['%(version)s.tar.gz']
+checksums = ['997c860f351a5c7aaed8deec00f502167599288fd0559c92d5bfd77d0b4d475c']
+
+# '--enable-max-arg-list-hack --enable-dynamic-build' requires 'file' function from GNU Make 4.x
+builddependencies = [
+    ('binutils', '2.35'),
+    ('Python', '3.8.6'),
+    ('make', '4.3'),  # needed on Cent OS 7  where make 3 is installed
+]
+
+dependencies = [('BLIS', '3.0.1')]
+
+# Use unset FLIBS to let configure pick up LDFLAGS
+preconfigopts = 'unset FLIBS && '
+preconfigopts += 'LIBS="-lblis $LIBS" '
+preconfigopts += 'LDFLAGS="$LDFLAGS -L$EBROOTBLIS/lib -fopenmp -lm -lpthread" '
+preconfigopts += 'CFLAGS="$CFLAGS -I$EBROOTBLIS/include/blis" '
+
+configopts = '--enable-max-arg-list-hack '
+configopts += '--enable-lapack2flame '
+configopts += '--enable-external-lapack-interfaces '
+configopts += '--enable-cblas-interfaces '
+configopts += '--enable-dynamic-build '
+configopts += '--enable-multithreading=openmp '
+
+# libFLAME C++ Template API tests
+# runtest = 'checkcpp LIBBLAS=$EBROOTBLIS/lib/libblis.a'
+
+# sanity_check_commands = [
+#     'cd %(builddir)s/%(namelower)s-%(version)s/test '
+#     '&& make LIBBLAS=$EBROOTBLIS/lib/libblis-mt.so LDFLAGS="-fopenmp -lm -lpthread" '
+#     '&& ./test_libfame.x'
+# ]
+
+sanity_check_paths = {
+    'files': ['include/FLAME.h', 'lib/libflame.a', 'lib/libflame.%s' % SHLIB_EXT],
+    'dirs': ['lib'],
+}
+
+moduleclass = 'numlib'
--- a/m/MaSuRCA/MaSuRCA-4.0.7-foss-2020a-Perl-5.30.2.eb
+++ b/m/MaSuRCA/MaSuRCA-4.0.7-foss-2020a-Perl-5.30.2.eb
@ -0,0 +1,66 @@
+##
+# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
+#
+# Copyright:: Copyright 2017 University of Geneva
+# Authors::   Yann Sagon <yann.sagon@unige.ch>
+# License::   MIT/GPL
+# $Id$
+#
+##
+
+easyblock = 'ConfigureMake'
+
+name = 'MaSuRCA'
+version = '4.0.7'
+versionsuffix = '-Perl-%(perlver)s'
+
+homepage = 'http://www.genome.umd.edu/masurca.html'
+
+description = '''MaSuRCA is whole genome assembly software. It combines the efficiency of the de Bruijn graph
+ and Overlap-Layout-Consensus (OLC) approaches. MaSuRCA can assemble data sets containing
+ only short reads from Illumina sequencing or a mixture of short reads and long reads
+ (Sanger, 454, Pacbio and Nanopore).'''
+
+toolchain = {'name': 'foss', 'version': '2020a'}
+
+# need a temporary url to download it. Do it manually here:
+# http://www.genome.umd.edu/masurca_form.html
+
+source_urls = ['https://github.com/alekseyzimin/masurca/releases/download/v%(version)s']
+sources = ['%(name)s-%(version)s.tar.gz']
+checksums = ['6ad1c06396cc1bd6025d37f0fcce617633c57d414954cdc7dd7c70eec8a09154']
+
+dependencies = [
+    ('libreadline', '8.0'),
+    ('Tcl', '8.6.10'),
+    ('Boost', '1.72.0'),
+    ('zlib', '1.2.11'),
+    ('Perl', '5.30.2'),
+    ('bzip2', '1.0.8'),
+]
+
+buildopts = "install-special"
+start_dir = "global-1"
+
+postinstallcmds = [
+    # fix location of 'bin' in install prefix in runCA and runCA-dedupe scripts
+    # escaping single quotes within single quotes is tricky, so we use $'...' to use ANSI C-like escaping
+    "sed -i $'s|^$bin =.*|$bin = \"$ENV{\'EBROOTMASURCA\'}/bin\";|g' %(installdir)s/bin/runCA",
+    "sed -i $'s|^$bin =.*|$bin = \"$ENV{\'EBROOTMASURCA\'}/bin\";|g' %(installdir)s/bin/runCA-dedupe",
+    # fix hardcoded path in masurca script, just point back to 'bin' subdirectory instead
+    "sed -i 's@../CA8/Linux-amd64/bin@../bin@g' %(installdir)s/bin/masurca",
+    # commands to install built-in version of Flye
+    "cd ../Flye && make && cp -a ../Flye %(installdir)s",
+]
+
+sanity_check_paths = {
+    'files': ['bin/masurca', 'Flye/bin/flye'],
+    'dirs': ['include', 'lib'],
+}
+
+sanity_check_commands = [
+    "masurca --help",
+    "runCA --help",
+]
+
+moduleclass = 'bio'
--- a/m/Molpro/Molpro-mpp-2022.1.1.linux_x86_64_mpipr.eb
+++ b/m/Molpro/Molpro-mpp-2022.1.1.linux_x86_64_mpipr.eb
@ -0,0 +1,23 @@
+# IT4Innovations 2021
+# LK
+
+name = 'Molpro'
+version = '2022.1.1'
+versionprefix = 'mpp-'
+versionsuffix = '.linux_x86_64_mpipr'
+
+homepage = 'https://www.molpro.net'
+description = """Molpro is a local_complete system of ab initio programs for molecular electronic structure calculations."""
+
+toolchain = SYSTEM
+
+# no source URL available, requires registration to download
+sources = ['%(namelower)s-%(versionprefix)s%(version)s%(versionsuffix)s.sh']
+
+precompiled_binaries = True
+
+# license file - uncomment if a licence file is supplied by your site and
+# is valid for all users - the value of license_file may have to be changed
+# license_file = HOME + '/licenses/%(name)s/license.lic'
+
+moduleclass = 'chem'
--- a/m/Molpro/Molpro-mpp-2022.1.1.linux_x86_64_sockets.eb
+++ b/m/Molpro/Molpro-mpp-2022.1.1.linux_x86_64_sockets.eb
@ -0,0 +1,23 @@
+# IT4Innovations 2021
+# LK
+
+name = 'Molpro'
+version = '2022.1.1'
+versionprefix = 'mpp-'
+versionsuffix = '.linux_x86_64_sockets'
+
+homepage = 'https://www.molpro.net'
+description = """Molpro is a local_complete system of ab initio programs for molecular electronic structure calculations."""
+
+toolchain = SYSTEM
+
+# no source URL available, requires registration to download
+sources = ['%(namelower)s-%(versionprefix)s%(version)s%(versionsuffix)s.sh']
+
+precompiled_binaries = True
+
+# license file - uncomment if a licence file is supplied by your site and
+# is valid for all users - the value of license_file may have to be changed
+# license_file = HOME + '/licenses/%(name)s/license.lic'
+
+moduleclass = 'chem'
--- a/n/nompi/nompi-2022a.eb
+++ b/n/nompi/nompi-2022a.eb
@ -0,0 +1,20 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = "Toolchain"
+
+name = 'nompi'
+version = '2022a'
+
+homepage = '(none)'
+description = """NVHPC compiler, including OpenMPI for MPI support."""
+
+toolchain = SYSTEM
+
+dependencies = [
+    ('NVHPC', '21.11'),
+    ('OpenMPI', '4.0.6', '-NVHPC-21.11-CUDA-11.4.1'),
+    ('CUDAcore', '11.4.1'),
+]
+
+moduleclass = 'toolchain'
--- a/o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1.eb
+++ b/o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1.eb
@ -0,0 +1,36 @@
+# IT4Innovations 2021
+# LK JK
+
+easyblock = "PackedBinary"
+
+name = "ORCA"
+version = '5.0.3'
+versionsuffix = '-OpenMPI-4.1.1'
+
+homepage = 'http://cec.mpg.de/forum/'
+description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry
+ with specific emphasis on spectroscopic properties of open-shell molecules.
+  It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single-
+ and multireference correlated ab initio methods.
+ It can also treat environmental and relativistic effects."""
+
+toolchain = SYSTEM
+
+# Download from https://orcaforum.kofo.mpg.de
+sources = ['orca_5_0_3_linux_x86-64_openmpi411.tar.gz']
+checksums = ['4d860698816e83793a0e5889cbdf17a24c81bd0ec9af358f7dc9369abf6fca59']
+dependencies = [('OpenMPI', '4.1.1', '-GCC-10.2.0')]
+
+sanity_check_paths = {
+    'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf',
+                                             'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc',
+                                             'rocis', 'scf', 'scfgrad', 'soc'] for y in ['', '_mpi']] +
+             ['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib',
+                                      'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc',
+                                      'md', 'mergefrag', 'ndoint', 'numfreq', 'plot',
+                                      'pltvib', 'pop', 'rel', 'vib', 'vpot']] +
+             ['orca'],
+    'dirs': [],
+}
+
+moduleclass = 'chem'
--- a/o/Octopus/Octopus-11.3-intel-2020b-mpi.eb
+++ b/o/Octopus/Octopus-11.3-intel-2020b-mpi.eb
@ -51,6 +51,7 @@ configopts += '--with-netcdf-prefix=$EBROOTNETCDFMINFORTRAN '
 #configopts += '--with-etsf-io-prefix=$EBROOTETSF_IO '
 #configopts += '--with-pfft-prefix=$EBROOTPFFT --with-mpifftw-prefix=$EBROOTFFTW '

+# approx. 8/228 checks fail
 #runtest = 'MPIEXEC=`which mpirun` check'

 #sanity_check_paths = {
--- a/o/OpenCV/OpenCV-4.5.3-foss-2021a-CUDA-11.3.1-contrib.eb
+++ b/o/OpenCV/OpenCV-4.5.3-foss-2021a-CUDA-11.3.1-contrib.eb
@ -0,0 +1,89 @@
+# IT4Innovations
+# LK 2022
+
+name = 'OpenCV'
+version = '4.5.3'
+versionsuffix = '-CUDA-%(cudaver)s-contrib'
+
+# the hash is version dependent! see 3rdparty/ippicv/ippicv.cmake
+local_ippicv_hash = 'a56b6ac6f030c312b2dce17430eef13aed9af274'
+
+homepage = 'https://opencv.org/'
+description = """OpenCV (Open Source Computer Vision Library) is an open source computer vision
+ and machine learning software library. OpenCV was built to provide
+ a common infrastructure for computer vision applications and to accelerate
+ the use of machine perception in the commercial products.
+ Includes extra modules for OpenCV from the contrib repository."""
+
+toolchain = {'name': 'foss', 'version': '2021a'}
+
+sources = [
+    {'source_urls': ['https://github.com/opencv/opencv/archive/'],
+     'download_filename': '%(version)s.zip', 'filename': SOURCELOWER_ZIP},
+    {'source_urls': ['https://github.com/opencv/opencv_contrib/archive/'],
+     'download_filename': '%(version)s.zip', 'filename': '%(namelower)s_contrib-%(version)s.zip'},
+    {'source_urls': ['https://raw.githubusercontent.com/opencv/opencv_3rdparty/%s/ippicv' % local_ippicv_hash],
+     'filename': 'ippicv_2020_lnx_intel64_20191018_general.tgz', 'extract_cmd': "cp %s %(builddir)s"},
+]
+checksums = [
+    'a61e7a4618d353140c857f25843f39b2abe5f451b018aab1604ef0bc34cd23d5',  # opencv-4.5.3.zip
+    'dc3317950cf0d6cab6d24ec8df864d5e7c4efe39627dbd1c7c177dc12a8bcd78',  # opencv_contrib-4.5.3.zip
+    '08627fa5660d52d59309a572dd7db5b9c8aea234cfa5aee0942a1dd903554246',  # ippicv_2020_lnx_intel64_20191018_general.tgz
+]
+
+builddependencies = [
+    ('CMake', '3.20.1'),
+]
+
+dependencies = [
+    ('Python', '3.9.5'),
+    ('SciPy-bundle', '2021.05'),  # for numpy
+    ('zlib', '1.2.11'),
+    ('FFmpeg', '4.3.2'),
+    ('freetype', '2.10.4'),
+    ('HarfBuzz', '2.8.1'),
+    ('libjpeg-turbo', '2.0.6'),
+    ('libpng', '1.6.37'),
+    ('LibTIFF', '4.2.0'),
+    ('libwebp', '1.2.0'),
+    ('OpenEXR', '3.0.1'),
+    ('JasPer', '2.0.28'),
+    ('Java', '11', '', True),
+    ('ant', '1.10.9', '-Java-%(javaver)s', True),
+    ('GLib', '2.68.2'),
+    ('GTK3', '3.24.29'),
+    ('HDF5', '1.10.7'),  # needed by hdf from contrib
+    ('CUDA', '11.3.1', '', True),
+    ('cuDNN', '8.2.1.32', '-CUDA-%(cudaver)s', True),
+]
+
+# XXXX in configurations is a bug fix in OpenCV because ocv_check_modules is not able to recognize freetype and harfbuzz
+# ref: https://github.com/opencv/opencv/blob/6e8daaec0f46aaba9ea22e2afce47307b1dbff9f/cmake/OpenCVUtils.cmake#L861
+configopts = '-DOPENCV_EXTRA_MODULES_PATH=%(builddir)s/%(namelower)s_contrib-%(version)s/modules '
+configopts += '-DFREETYPE_FOUND=ON '
+configopts += '-DFREETYPE_INCLUDE_DIRS=$EBROOTFREETYPE/include/freetype2/ '
+configopts += '-DFREETYPE_LIBRARIES=$EBROOTFREETYPE/lib64/libfreetype.so '
+configopts += '-DFREETYPE_LINK_LIBRARIES=$EBROOTFREETYPE/lib64/libfreetype.so '
+configopts += '-DFREETYPE_LINK_LIBRARIES_XXXXX=ON '
+configopts += '-DHARFBUZZ_FOUND=ON '
+configopts += '-DHARFBUZZ_INCLUDE_DIRS=$EBROOTHARFBUZZ/include/harfbuzz '
+configopts += '-DHARFBUZZ_LIBRARIES=$EBROOTHARFBUZZ/lib64/libharfbuzz.so '
+configopts += '-DHARFBUZZ_LINK_LIBRARIES=$EBROOTHARFBUZZ/lib64/libharfbuzz.so '
+configopts += '-DHARFBUZZ_LINK_LIBRARIES_XXXXX=ON '
+configopts += '-DBUILD_opencv_python2=OFF '
+
+enhance_sanity_check = True
+
+local_contrib_libs = [
+    'aruco', 'bgsegm', 'bioinspired', 'ccalib', 'datasets', 'dnn_objdetect', 'dnn_superres', 'dpm', 'face', 'freetype',
+    'fuzzy', 'hdf', 'hfs', 'img_hash', 'line_descriptor', 'optflow', 'phase_unwrapping', 'plot', 'quality', 'reg',
+    'rgbd', 'saliency', 'shape', 'stereo', 'structured_light', 'superres', 'surface_matching', 'text', 'tracking',
+    'videostab', 'xfeatures2d', 'ximgproc', 'xobjdetect', 'xphoto'
+]
+
+sanity_check_paths = {
+    'files': ['lib64/libopencv_%s.%s' % (l, SHLIB_EXT) for l in local_contrib_libs],
+    'dirs': [],
+}
+
+moduleclass = 'vis'
--- a/o/OpenCV/OpenCV-4.5.5-foss-2021a-CUDA-11.4.1-contrib.eb
+++ b/o/OpenCV/OpenCV-4.5.5-foss-2021a-CUDA-11.4.1-contrib.eb
@ -0,0 +1,84 @@
+# IT4Innovations
+# LK 2022
+
+name = 'OpenCV'
+version = '4.5.5'
+versionsuffix = '-CUDA-%(cudaver)s-contrib'
+
+# the hash is version dependent! see 3rdparty/ippicv/ippicv.cmake
+local_ippicv_hash = 'a56b6ac6f030c312b2dce17430eef13aed9af274'
+
+homepage = 'https://opencv.org/'
+description = """OpenCV (Open Source Computer Vision Library) is an open source computer vision
+ and machine learning software library. OpenCV was built to provide
+ a common infrastructure for computer vision applications and to accelerate
+ the use of machine perception in the commercial products.
+ Includes extra modules for OpenCV from the contrib repository."""
+
+toolchain = {'name': 'foss', 'version': '2021a'}
+
+sources = [
+    {'source_urls': ['https://github.com/opencv/opencv/archive/'],
+     'download_filename': '%(version)s.zip', 'filename': SOURCELOWER_ZIP},
+    {'source_urls': ['https://github.com/opencv/opencv_contrib/archive/'],
+     'download_filename': '%(version)s.zip', 'filename': '%(namelower)s_contrib-%(version)s.zip'},
+    {'source_urls': ['https://raw.githubusercontent.com/opencv/opencv_3rdparty/%s/ippicv' % local_ippicv_hash],
+     'filename': 'ippicv_2020_lnx_intel64_20191018_general.tgz', 'extract_cmd': "cp %s %(builddir)s"},
+]
+
+builddependencies = [
+    ('CMake', '3.20.1'),
+]
+
+dependencies = [
+    ('Python', '3.9.5'),
+    ('SciPy-bundle', '2021.05'),  # for numpy
+    ('zlib', '1.2.11'),
+    ('FFmpeg', '4.3.2'),
+    ('freetype', '2.10.4'),
+    ('HarfBuzz', '2.8.1'),
+    ('libjpeg-turbo', '2.0.6'),
+    ('libpng', '1.6.37'),
+    ('LibTIFF', '4.2.0'),
+    ('libwebp', '1.2.0'),
+    ('OpenEXR', '3.0.1'),
+    ('JasPer', '2.0.28'),
+    ('Java', '11', '', True),
+    ('ant', '1.10.9', '-Java-%(javaver)s', True),
+    ('GLib', '2.68.2'),
+    ('GTK3', '3.24.29'),
+    ('HDF5', '1.10.7'),  # needed by hdf from contrib
+    ('CUDA', '11.4.1', '', True),
+    ('cuDNN', '8.2.2.26', '-CUDA-%(cudaver)s', True),
+]
+
+# XXXX in configurations is a bug fix in OpenCV because ocv_check_modules is not able to recognize freetype and harfbuzz
+# ref: https://github.com/opencv/opencv/blob/6e8daaec0f46aaba9ea22e2afce47307b1dbff9f/cmake/OpenCVUtils.cmake#L861
+configopts = '-DOPENCV_EXTRA_MODULES_PATH=%(builddir)s/%(namelower)s_contrib-%(version)s/modules '
+configopts += '-DFREETYPE_FOUND=ON '
+configopts += '-DFREETYPE_INCLUDE_DIRS=$EBROOTFREETYPE/include/freetype2/ '
+configopts += '-DFREETYPE_LIBRARIES=$EBROOTFREETYPE/lib64/libfreetype.so '
+configopts += '-DFREETYPE_LINK_LIBRARIES=$EBROOTFREETYPE/lib64/libfreetype.so '
+configopts += '-DFREETYPE_LINK_LIBRARIES_XXXXX=ON '
+configopts += '-DHARFBUZZ_FOUND=ON '
+configopts += '-DHARFBUZZ_INCLUDE_DIRS=$EBROOTHARFBUZZ/include/harfbuzz '
+configopts += '-DHARFBUZZ_LIBRARIES=$EBROOTHARFBUZZ/lib64/libharfbuzz.so '
+configopts += '-DHARFBUZZ_LINK_LIBRARIES=$EBROOTHARFBUZZ/lib64/libharfbuzz.so '
+configopts += '-DHARFBUZZ_LINK_LIBRARIES_XXXXX=ON '
+configopts += '-DBUILD_opencv_python2=OFF '
+
+enhance_sanity_check = True
+
+local_contrib_libs = [
+    'aruco', 'bgsegm', 'bioinspired', 'ccalib', 'datasets', 'dnn_objdetect', 'dnn_superres', 'dpm', 'face', 'freetype',
+    'fuzzy', 'hdf', 'hfs', 'img_hash', 'line_descriptor', 'optflow', 'phase_unwrapping', 'plot', 'quality', 'reg',
+    'rgbd', 'saliency', 'shape', 'stereo', 'structured_light', 'superres', 'surface_matching', 'text', 'tracking',
+    'videostab', 'xfeatures2d', 'ximgproc', 'xobjdetect', 'xphoto'
+]
+
+sanity_check_paths = {
+    'files': ['lib64/libopencv_%s.%s' % (l, SHLIB_EXT) for l in local_contrib_libs],
+    'dirs': [],
+}
+
+moduleclass = 'vis'
--- a/o/OpenMPI/OpenMPI-4.1.1-GCC-11.2.0.eb
+++ b/o/OpenMPI/OpenMPI-4.1.1-GCC-11.2.0.eb
@ -0,0 +1,87 @@
+# IT4Innovations
+# LK 2022
+
+name = 'OpenMPI'
+version = '4.1.1'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'GCC', 'version': '11.2.0'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_BZ2]
+patches = [
+    'OpenMPI-4.1.1_fix-bufferoverflow-in-common_ofi.patch',
+    'OpenMPI-4.0.6_remove-pmix-check-in-pmi-switch.patch',
+    'OpenMPI-4.1.1_opal-pmix-package-rank.patch',
+    'OpenMPI-4.1.1_pmix3x-protection.patch',
+    'OpenMPI-4.1.0-1-pml-ucx-datatype-memleak.patch',
+]
+checksums = [
+    'e24f7a778bd11a71ad0c14587a7f5b00e68a71aa5623e2157bafee3d44c07cda',  # openmpi-4.1.1.tar.bz2
+    # OpenMPI-4.1.1_fix-bufferoverflow-in-common_ofi.patch
+    'a189d834506f3d7c31eda6aa184598a3631ea24a94bc551d5ed1f053772ca49e',
+    # OpenMPI-4.0.6_remove-pmix-check-in-pmi-switch.patch
+    '8acee6c9b2b4bf12873a39b85a58ca669de78e90d26186e52f221bb4853abc4d',
+    '04353672cf7be031e5306c94068d7012d99e6cd94b69d93230797ffcd7f31903',  # OpenMPI-4.1.1_opal-pmix-package-rank.patch
+    '384ef9f1fa803b0d71dae2ec0748d0f20295992437532afedf21478bda164ff8',  # OpenMPI-4.1.1_pmix3x-protection.patch
+    # OpenMPI-4.1.0-1-pml-ucx-datatype-memleak.patch
+    'a94a74b174ce783328abfd3656ff5196b89ef4c819fe4c8b8a0f1277123e76ea',
+]
+
+builddependencies = [
+    ('pkg-config', '0.29.2'),
+]
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('hwloc', '2.5.0'),
+    ('libevent', '2.1.12'),
+    ('UCX', '1.11.2'),
+    ('libfabric', '1.13.2'),
+    ('PMIx', '4.1.0'),
+]
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+configopts += '--enable-mpirun-prefix-by-default '
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+configopts += '--with-tm=/opt/pbs '  # Enable PBS
+configopts += '--enable-mpi-cxx '  # Enable building the C++ MPI bindings
+configopts += '--with-ucx=$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',
+]
+
+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 libs] + [
+                    "include/%s.h" %
+                    x for x in [
+                        "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
+
+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',
+   }
+elif os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
+                'OMPI_MCA_orte_base_help_aggregate': '0',
+   }
+else:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx4_0',
+                'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8',
+   }
+
+moduleclass = 'mpi'
--- a/o/OpenMPI/OpenMPI-4.1.2-GCC-11.2.0-Java-1.8.0_221.eb
+++ b/o/OpenMPI/OpenMPI-4.1.2-GCC-11.2.0-Java-1.8.0_221.eb
@ -0,0 +1,73 @@
+# IT4Innovations
+# LK 2022
+
+name = 'OpenMPI'
+version = '4.1.2'
+versionsuffix= '-Java-1.8.0_221'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'GCC', 'version': '11.2.0'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['9b78c7cf7fc32131c5cf43dd2ab9740149d9d87cadb2e2189f02685749a6b527']
+
+builddependencies = [
+    ('pkgconf', '1.8.0'),
+]
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('hwloc', '2.5.0'),
+    ('libevent', '2.1.12'),
+    ('UCX', '1.11.2'),
+    ('libfabric', '1.13.2'),
+    ('PMIx', '4.1.0'),
+    ('Java', '1.8.0_221', '', True),
+]
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+configopts += '--enable-mpirun-prefix-by-default '
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+configopts += '--with-tm=/opt/pbs '  # Enable PBS
+configopts += '--enable-mpi-cxx '  # Enable building the C++ MPI bindings
+configopts += '--with-ucx=$EBROOTUCX '
+configopts += '--enable-mpi-java '  # Java support RT#28536
+
+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',
+]
+
+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 libs] + [
+                    "include/%s.h" %
+                    x for x in [
+                        "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
+
+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',
+   }
+elif os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
+                'OMPI_MCA_orte_base_help_aggregate': '0',
+   }
+else:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx4_0',
+                'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8',
+   }
+
+moduleclass = 'mpi'
--- a/o/OpenMPI/OpenMPI-4.1.2-GCC-11.2.0.eb
+++ b/o/OpenMPI/OpenMPI-4.1.2-GCC-11.2.0.eb
@ -0,0 +1,70 @@
+# IT4Innovations
+# LK 2022
+
+name = 'OpenMPI'
+version = '4.1.2'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'GCC', 'version': '11.2.0'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['9b78c7cf7fc32131c5cf43dd2ab9740149d9d87cadb2e2189f02685749a6b527']
+
+builddependencies = [
+    ('pkgconf', '1.8.0'),
+]
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('hwloc', '2.5.0'),
+    ('libevent', '2.1.12'),
+    ('UCX', '1.11.2'),
+    ('libfabric', '1.13.2'),
+    ('PMIx', '4.1.0'),
+]
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+configopts += '--enable-mpirun-prefix-by-default '
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+configopts += '--with-tm=/opt/pbs '  # Enable PBS
+configopts += '--enable-mpi-cxx '  # Enable building the C++ MPI bindings
+configopts += '--with-ucx=$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',
+]
+
+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 libs] + [
+                    "include/%s.h" %
+                    x for x in [
+                        "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
+
+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',
+   }
+elif os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
+                'OMPI_MCA_orte_base_help_aggregate': '0',
+   }
+else:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx4_0',
+                'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8',
+   }
+
+moduleclass = 'mpi'
--- a/p/PETSc/PETSc-3.14.4-intel-2020b.eb
+++ b/p/PETSc/PETSc-3.14.4-intel-2020b.eb
@ -6,7 +6,11 @@ description = """PETSc, pronounced PET-see (the S is silent), is a suite of data
 scalable (parallel) solution of scientific applications modeled by partial differential equations."""

 toolchain = {'name': 'intel', 'version': '2020b'}
-toolchainopts = {'openmp': True, 'usempi': True, 'pic': True}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
+else:
+   toolchainopts = {'openmp': True, 'usempi': True, 'pic': True}

 source_urls = [
    'https://ftp.mcs.anl.gov/pub/petsc/release-snapshots/',
--- a/p/PLUMED/PLUMED-2.5.6-fosscuda-2020b-patch.eb
+++ b/p/PLUMED/PLUMED-2.5.6-fosscuda-2020b-patch.eb
@ -16,7 +16,12 @@ description = """PLUMED is an open source library for free energy calculations i
 """

 toolchain = {'name': 'fosscuda', 'version': '2020b'}
-toolchainopts = {'usempi': 'True'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2'}
+else:
+   toolchainopts = {'usempi': True}
+

 #source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
 sources = ['plumed-2.5.6-patch.tar.gz']
--- a/p/PLUMED/PLUMED-2.5.6-fosscuda-2020b-switch.eb
+++ b/p/PLUMED/PLUMED-2.5.6-fosscuda-2020b-switch.eb
@ -0,0 +1,61 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = 'ConfigureMake'
+
+name = 'PLUMED'
+version = '2.5.6'
+versionsuffix = '-switch'
+
+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': 'fosscuda', 'version': '2020b'}
+toolchainopts = {'usempi': 'True'}
+
+#source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
+sources = ['plumed-2.5.6-switch.tar.gz']
+checksums = ['a44b29011e0f5544470bebd3ce788e88']
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('GSL', '2.6'),
+    ('Python', '3.8.6'),
+    ('SciPy-bundle', '2020.11'),
+    ('Boost', '1.74.0'),
+]
+
+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 && '
+prebuildopts += 'sed "s|native|core-avx2|g" Makefile.conf -i && '
+
+# 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'
--- a/p/PLUMED/PLUMED-2.7.3-foss-2020b.eb
+++ b/p/PLUMED/PLUMED-2.7.3-foss-2020b.eb
@ -0,0 +1,59 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = 'ConfigureMake'
+
+name = 'PLUMED'
+version = '2.7.3'
+
+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': '2020b'}
+toolchainopts = {'usempi': 'True'}
+
+source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
+sources = [SOURCE_TGZ]
+checksums = ['02899545d9d83a1391b80a202f243fde']
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('GSL', '2.6'),
+    ('Python', '3.8.6'),
+    ('SciPy-bundle', '2020.11'),
+    ('Boost', '1.74.0'),
+]
+
+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'
--- a/p/phonopy/phonopy-2.12.0-conda.eb
+++ b/p/phonopy/phonopy-2.12.0-conda.eb
@ -1,4 +1,5 @@
 # IT4Innovations 2021
+# JK

 easyblock = "Conda"

--- a/q/QMCPACK/QMCPACK-3.11.0-intel-2020b-Python-3.8.6.eb
+++ b/q/QMCPACK/QMCPACK-3.11.0-intel-2020b-Python-3.8.6.eb
@ -28,7 +28,7 @@ builddependencies = [('CMake', '3.20.1', '', True)]
 dependencies = [
    ('libxml2', '2.9.10'),
    ('Boost', '1.74.0'),
-    ('HDF5', '1.10.6', '-parallel'),
+    ('HDF5', '1.10.7', '', ('iimpi', '2020b')),
    ('Python', '3.8.6'),
    ('h5py', '3.1.0'),
    ('SciPy-bundle', '2020.11'),
--- a/q/QMCPACK/QMCPACK-3.12.0-intel-2020b-Python-3.8.6.eb
+++ b/q/QMCPACK/QMCPACK-3.12.0-intel-2020b-Python-3.8.6.eb
@ -0,0 +1,64 @@
+# IT4Innovations 2021
+# JK2021
+
+easyblock = 'CMakeMake'
+
+name = 'QMCPACK'
+version = '3.12.0'
+versionsuffix = "-Python-%(pyver)s"
+
+homepage = "https://qmcpack.org/"
+description = """QMCPACK, is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. Its main applications are electronic structure calculations of molecular, quasi-2D and solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC) and a number of other advanced QMC algorithms are implemented. Orbital space auxiliary field QMC (AFQMC) has recently been added. By directly solving the Schrodinger equation, QMC methods offer greater accuracy than methods such as density functional theory, but at a trade-off of much greater local_computational expense.
+"""
+
+# vypada to, ze od 3.12.0 uz optimalizace na avx2 nedela trable?
+toolchain = {'name': 'intel', 'version': '2020b'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'opt': True, 'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
+   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 = {'opt': True, 'pic': True, 'usempi': True}
+
+source_urls = ['https://github.com/QMCPACK/qmcpack/archive/']
+sources = ['v%(version)s.tar.gz']
+
+builddependencies = [('CMake', '3.20.1', '', True),]
+
+# odstran z module file GCC 9.3.0 - rovnak na intel
+dependencies = [
+    ('libxml2', '2.9.10'),
+    ('Boost', '1.74.0'),
+    ('HDF5', '1.10.7', '', ('iimpi', '2020b')),
+    ('Python', '3.8.6'),
+    ('h5py', '3.1.0'),
+    ('SciPy-bundle', '2020.11'),
+    ('GCC', '9.3.0', '', True),
+]
+
+separate_build_dir = True
+
+configopts = ' -DENABLE_SOA=1 '
+configopts += ' -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc '
+configopts += ' -DHDF5_PREFER_PARALLEL=1 -DENABLE_PHDF5=1 '
+configopts += ' -DQMC_SYMLINK_TEST_FILES=0 '
+configopts += ' -DCMAKE_BUILD_TYPE=Release '
+configopts += ' -DQMC_OMP=ON '
+
+# prekopiruje nexus knihovny o kterych install file tvrdi, ze nejsou potreba
+# ale evidentne to bez nich nejede
+preinstallopts = [
+		  ' mkdir -p %(installdir)s/nexus && ',
+		  ' cp -r %(builddir)s/qmcpack-%(version)s/nexus/lib %(installdir)s/nexus/lib && ',
+]
+
+
+# prida nexus knihovny do PYTHONPATH
+modextrapaths = {'PYTHONPATH': 'nexus/lib'}
+
+sanity_check_paths = {
+    'files': ['bin/qmcpack'],
+    'dirs': ['bin'],
+}
+
+moduleclass = 'phys'
--- a/q/QMCPACK/QMCPACK-3.12.0-intel-2021b-Python-3.9.6-lowopt.eb
+++ b/q/QMCPACK/QMCPACK-3.12.0-intel-2021b-Python-3.9.6-lowopt.eb
@ -0,0 +1,59 @@
+# IT4Innovations 2021
+# JK2021
+
+easyblock = 'CMakeMake'
+
+name = 'QMCPACK'
+version = '3.12.0'
+versionsuffix = "-Python-%(pyver)s-lowopt"
+
+homepage = "https://qmcpack.org/"
+description = """QMCPACK, is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. Its main applications are electronic structure calculations of molecular, quasi-2D and solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC) and a number of other advanced QMC algorithms are implemented. Orbital space auxiliary field QMC (AFQMC) has recently been added. By directly solving the Schrodinger equation, QMC methods offer greater accuracy than methods such as density functional theory, but at a trade-off of much greater local_computational expense.
+"""
+
+# 3.12.0 update - už se zkompiluje bez 9.3.0
+# vyžaduje GCC 9.3.0, které nemá podporu pro naše AMD procesory => kompilace s druhým AMD hackem je broken
+toolchain = {'name': 'intel', 'version': '2021b'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'opt': True, 'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
+#   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 = {'opt': True, 'pic': True, 'usempi': True}
+
+source_urls = ['https://github.com/QMCPACK/qmcpack/archive/']
+sources = ['v%(version)s.tar.gz']
+
+builddependencies = [('CMake', '3.20.1', '', True)]
+
+dependencies = [
+    ('libxml2', '2.9.10'),
+    ('Boost', '1.77.0'),
+    ('HDF5', '1.12.1', '', ('iimpi', '2021b')),
+    ('Python', '3.9.6'),
+    ('h5py', '3.6.0'),
+    ('SciPy-bundle', '2021.05', '-foss-2021a', True),
+#    ('GCC', '9.3.0', '', True), # obejití podmínky GCC 9.3.0
+]
+
+separate_build_dir = True
+
+configopts = ' -DENABLE_SOA=1 '
+
+# prekopiruje nexus knihovny o kterych install file tvrdi, ze nejsou potreba
+# ale evidentne to bez nich nejede
+preinstallopts = [
+		  ' mkdir -p %(installdir)s/nexus && ',
+		  ' cp -r %(builddir)s/qmcpack-%(version)s/nexus/lib %(installdir)s/nexus/lib && ',
+]
+
+
+# prida nexus knihovny do PYTHONPATH
+modextrapaths = {'PYTHONPATH': 'nexus/lib'}
+
+sanity_check_paths = {
+    'files': ['bin/qmcpack'],
+    'dirs': ['bin'],
+}
+
+moduleclass = 'phys'
--- a/q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb
+++ b/q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb
@ -0,0 +1,61 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = 'CMakeMake'
+
+name = 'QMCPACK'
+version = '3.13.0'
+versionsuffix = "-Python-%(pyver)s"
+
+homepage = "https://qmcpack.org/"
+description = """QMCPACK, is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. Its main applications are electronic structure calculations of molecular, quasi-2D and solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC) and a number of other advanced QMC algorithms are implemented. Orbital space auxiliary field QMC (AFQMC) has recently been added. By directly solving the Schrodinger equation, QMC methods offer greater accuracy than methods such as density functional theory, but at a trade-off of much greater local_computational expense.
+"""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'opt': True, 'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
+   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 = {'opt': True, 'pic': True, 'usempi': True}
+
+source_urls = ['https://github.com/QMCPACK/qmcpack/archive/']
+sources = ['v%(version)s.tar.gz']
+
+builddependencies = [('CMake', '3.20.1', '', True),]
+
+# odstran z module file GCC 9.3.0 - rovnak na intel
+dependencies = [
+    ('libxml2', '2.9.10'),
+    ('Boost', '1.74.0'),
+    ('HDF5', '1.10.7', '', ('iimpi', '2020b')),
+    ('Python', '3.8.6'),
+    ('h5py', '3.1.0'),
+    ('SciPy-bundle', '2020.11'),
+    ('GCC', '9.3.0', '', True),
+]
+
+separate_build_dir = True
+
+configopts = ' -DENABLE_SOA=1 '
+configopts += ' -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc '
+configopts += ' -DHDF5_PREFER_PARALLEL=1 -DENABLE_PHDF5=1 '
+configopts += ' -DQMC_SYMLINK_TEST_FILES=0 '
+configopts += ' -DCMAKE_BUILD_TYPE=Release '
+configopts += ' -DQMC_OMP=ON '
+
+# prekopiruje nexus knihovny o kterych install file tvrdi, ze nejsou potreba
+# ale evidentne to bez nich nejede
+preinstallopts = [
+		  ' mkdir -p %(installdir)s/nexus && ',
+		  ' cp -r %(builddir)s/qmcpack-%(version)s/nexus/lib %(installdir)s/nexus/lib && ',
+]
+
+modextrapaths = {'PYTHONPATH': 'nexus/lib'}
+
+sanity_check_paths = {
+    'files': ['bin/qmcpack'],
+    'dirs': ['bin'],
+}
+
+moduleclass = 'phys'
--- a/q/QuantumESPRESSO/QuantumESPRESSO-6.7-intel-2021a.eb
+++ b/q/QuantumESPRESSO/QuantumESPRESSO-6.7-intel-2021a.eb
@ -0,0 +1,54 @@
+# JK 2022
+
+name = 'QuantumESPRESSO'
+version = '6.7'
+
+homepage = 'https://www.quantum-espresso.org'
+description = """Quantum ESPRESSO  is an integrated suite of computer codes
+for electronic-structure calculations and materials modeling at the nanoscale.
+It is based on density-functional theory, plane waves, and pseudopotentials
+(both norm-conserving and ultrasoft).
+"""
+
+toolchain = {'name': 'intel', 'version': '2021a'}
+
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'usempi': True, 'openmp': True,  'optarch': 'march=core-avx2'}
+else:
+   toolchainopts = {'usempi': True, 'openmp': True}
+
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   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) && "
+
+source_urls = [
+    'https://github.com/QEF/q-e/releases/download/qe-%(version)s.0/',
+    'https://github.com/dceresoli/qe-gipaw/archive/',
+    'https://github.com/wannier-developers/wannier90/archive/'
+]
+sources = [
+    'qe-%(version)s-ReleasePack.tgz',
+    {'filename': 'qe-gipaw-%(version)s.tar.gz', 'download_filename': '%(version)sMaX.tar.gz'},
+    {'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
+]
+checksums = [
+    '8f06ea31ae52ad54e900a2f51afd5c70f78096d9dcf39c86c2b17dccb1ec9c87',  # qe-6.7-ReleasePack.tgz
+    '95d2ed2f4d27f044dba171bdf8c1913a67ebc8846ed3463462828f2d414a2a61',  # qe-gipaw-%(version)s.tar.gz
+    '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254',  # wannier90-3.1.0.tar.gz
+]
+
+dependencies = [
+    ('HDF5', '1.10.7'),
+    ('ELPA', '2021.05.001'),
+    ('libxc', '5.1.5'),
+]
+
+# The third party packages should be installed separately and added as
+# dependencies.  The exception is w90, which is force built, and gipaw
+# which depends on qe source
+buildopts = 'all gwl xspectra couple epw gipaw w90'
+
+# parallel build tends to fail
+parallel = 1
+
+moduleclass = 'chem'
--- a/q/QuantumESPRESSO/QuantumESPRESSO-7.0-NVHPC-21.9.eb
+++ b/q/QuantumESPRESSO/QuantumESPRESSO-7.0-NVHPC-21.9.eb
@ -0,0 +1,54 @@
+# JK 2022
+
+easyblock = 'ConfigureMake'
+name = 'QuantumESPRESSO'
+version = '7.0'
+
+homepage = 'https://www.quantum-espresso.org'
+description = """Quantum ESPRESSO  is an integrated suite of computer codes
+for electronic-structure calculations and materials modeling at the nanoscale.
+It is based on density-functional theory, plane waves, and pseudopotentials
+(both norm-conserving and ultrasoft).
+"""
+
+toolchain = {'name': 'NVHPC', 'version': '21.9'}
+
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'pic': True,  'optarch': 'march=core-avx2'}
+else:
+   toolchainopts = {'pic': True}
+
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
+
+source_urls = ['https://github.com/QEF/q-e/releases/download/qe-%(version)s/']
+sources = ['qe-%(version)s-ReleasePack.tgz']
+checksums = ['268ec506f88c56ba4e9b691c1e81e33a6ad7949f857f1c6c32197f9c2af2a957']  # qe 7.0 release pack
+
+dependencies = [
+#    ('ELPA', '2021.05.001', '', ('intel', '2021a')),
+#    ('libxc', '5.1.3', '', ('GCC', '10.2.0')),
+#    ('HDF5', '1.10.7', '', ('iimpi', '2021a')),
+    ('OpenMPI', '4.0.7', '-CUDA-11.4.1'),
+]
+
+preconfigopts = " export MPIF90=mpif90 && "
+preconfigopts += " export MPIFC=mpif90 && "
+preconfigopts += " export MPIF77=mpif90 && "
+preconfigopts += " export MPICC=mpicc && "
+preconfigopts += " export MPICXX=mpicxx && "
+
+configopts = 'FC=pgfortran F77=pgfortran F90=pgfortran CC=pgcc CXX=pgc++ --with-cuda=$CUDA_HOME --with-cuda-cc=80 --with-cuda-runtime=11.4 --enable-openmp'
+
+prebuildopts = "sed -i 's/-D__MPI\\b/& -D__GPU_MPI /' %(builddir)s/qe-%(version)s/make.inc && "
+
+# only pw is available for GPU
+buildopts = 'pw'
+
+# parallel build tends to fail
+parallel = 1
+
+skipsteps = ['sanitycheck']
+
+moduleclass = 'chem'
--- a/r/rocm-cuda2hip/rocm-cuda2hip-4.3.1-gcccuda-2020b.eb
+++ b/r/rocm-cuda2hip/rocm-cuda2hip-4.3.1-gcccuda-2020b.eb
@ -0,0 +1,38 @@
+# IT$innovations
+# LK 2022
+
+easyblock                 = 'CMakeMake'
+
+name = 'rocm-cuda2hip'
+version = '4.3.1'
+
+homepage = 'https://github.com/ROCm-Developer-Tools/HIPIFY'
+description = "ROCm-HIPIFY : Tools to translate CUDA source code into portable HIP C++ automatically."
+
+toolchain = {'name': 'gcccuda', 'version': '2020b'}
+
+sources = ['https://github.com/ROCm-Developer-Tools/HIPIFY/archive/refs/tags/rocm-4.3.1.tar.gz']
+
+builddependencies = [
+   ('CMake', '3.20.1')
+]
+
+dependencies = [
+   ('Clang', '11.0.1'),
+   ('cuDNN', '8.2.1.32', '-CUDA-11.3.1', True),
+]
+
+postinstallcmds = [
+   'cp -a %(installdir)s/hipify-clang %(installdir)s/bin/rocm-cuda2hip',
+   'ln  %(installdir)s/bin/rocm-cuda2hip  %(installdir)s/bin/hipify-clang',
+   'ln  %(installdir)s/bin/rocm-cuda2hip  %(installdir)s/bin/ROCm-HIPIFY' 
+]
+
+sanity_check_commands = [('hipify-clang', '--version')]
+
+sanity_check_paths = {
+    'files': ['bin/%(namelower)s'],
+    'dirs': ['include', 'lib']
+}
+
+moduleclass = 'devel'
--- a/s/ScaLAPACK/ScaLAPACK-2.2-NVHPC-21.11.eb
+++ b/s/ScaLAPACK/ScaLAPACK-2.2-NVHPC-21.11.eb
@ -0,0 +1,49 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = 'CMakeMake'
+
+name = 'ScaLAPACK'
+version = '2.2'
+
+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': '21.11'}
+toolchainopts = {'pic': True}
+
+# https://github.com/amd/scalapack/archive/2.2.tar.gz
+source_urls = ['https://github.com/amd/scalapack/archive/']
+sources = ['%(version)s.tar.gz']
+checksums = ['2d64926864fc6d12157b86e3f88eb1a5205e7fc157bf67e7577d0f18b9a7484c']
+
+builddependencies = [
+    ('CMake', '3.18.4', '', True),
+]
+
+dependencies = [
+    ('OpenMPI', '4.0.6', '-CUDA-11.4.1-v2'),
+    ('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'
--- a/t/Tango/Tango.eb
+++ b/t/Tango/Tango.eb
@ -0,0 +1,24 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = 'Binary'
+
+name = 'Tango'
+version = '1.0'
+
+homepage = "N/A"
+description = """N/A"""
+
+toolchain = SYSTEM
+
+sources = ["%(namelower)s.tar.gz"]
+
+extract_sources = True
+
+sanity_check_paths = {
+	'files': ['agadirwrapper'],
+	'dirs': [],
+}
+
+moduleclass = 'bio'
+
--- a/t/Tensorflow/TensorFlow-2.5.0-fosscuda-2020b.eb
+++ b/t/Tensorflow/TensorFlow-2.5.0-fosscuda-2020b.eb
@ -0,0 +1,233 @@
+easyblock = 'PythonBundle'
+
+name = 'TensorFlow'
+version = '2.5.0'
+
+homepage = 'https://www.tensorflow.org/'
+description = "An open-source software library for Machine Intelligence"
+
+toolchain = {'name': 'fosscuda', 'version': '2020b'}
+toolchainopts = {'pic': True}
+
+builddependencies = [
+    ('Bazel', '3.7.2'),
+    ('protobuf', '3.14.0'),
+    # git 2.x required, see also https://github.com/tensorflow/tensorflow/issues/29053
+    ('git', '2.28.0', '-nodocs'),
+    ('pybind11', '2.6.0'),
+    ('pkgconfig', '1.5.1', '-python'),  # For h5py
+    ('UnZip', '6.0'),
+]
+dependencies = [
+    ('cuDNN', '8.0.4.30', '-CUDA-%(cudaver)s', True),
+    ('NCCL', '2.8.3', '-CUDA-%(cudaver)s'),
+    ('Python', '3.8.6'),
+    ('h5py', '3.1.0'),
+    ('cURL', '7.72.0'),
+    ('double-conversion', '3.1.5'),
+    ('flatbuffers', '1.12.0'),
+    ('giflib', '5.2.1'),
+    ('hwloc', '2.2.0'),
+    ('ICU', '67.1'),
+    ('JsonCpp', '1.9.4'),
+    ('libjpeg-turbo', '2.0.5'),
+    ('LMDB', '0.9.24'),
+    ('NASM', '2.15.05'),
+    ('nsync', '1.24.0'),
+    ('SQLite', '3.33.0'),
+    ('PCRE', '8.44'),
+    ('protobuf-python', '3.14.0'),
+    ('flatbuffers-python', '1.12'),
+    ('typing-extensions', '3.7.4.3'),
+    ('libpng', '1.6.37'),
+    ('snappy', '1.1.8'),
+    ('zlib', '1.2.11'),
+]
+
+use_pip = True
+sanity_pip_check = True
+# Dependencies created and updated using findPythonDeps.sh:
+# https://gist.github.com/Flamefire/49426e502cd8983757bd01a08a10ae0d
+exts_list = [
+    ('Markdown', '3.3.4', {
+        'checksums': ['31b5b491868dcc87d6c24b7e3d19a0d730d59d3e46f4eea6430a321bed387a49'],
+    }),
+    ('pyasn1-modules', '0.2.8', {
+        'checksums': ['905f84c712230b2c592c19470d3ca8d552de726050d1d1716282a1f6146be65e'],
+    }),
+    ('rsa', '4.7.2', {
+        'checksums': ['9d689e6ca1b3038bc82bf8d23e944b6b6037bc02301a574935b2dd946e0353b9'],
+    }),
+    ('cachetools', '4.2.2', {
+        'checksums': ['61b5ed1e22a0924aed1d23b478f37e8d52549ff8a961de2909c69bf950020cff'],
+    }),
+    ('google-auth', '1.30.0', {
+        'modulename': 'google.auth',
+        'checksums': ['9ad25fba07f46a628ad4d0ca09f38dcb262830df2ac95b217f9b0129c9e42206'],
+    }),
+    ('oauthlib', '3.1.0', {
+        'checksums': ['bee41cc35fcca6e988463cacc3bcb8a96224f470ca547e697b604cc697b2f889'],
+    }),
+    ('requests-oauthlib', '1.3.0', {
+        'checksums': ['b4261601a71fd721a8bd6d7aa1cc1d6a8a93b4a9f5e96626f8e4d91e8beeaa6a'],
+    }),
+    ('google-auth-oauthlib', '0.4.4', {
+        'checksums': ['09832c6e75032f93818edf1affe4746121d640c625a5bef9b5c96af676e98eee'],
+    }),
+    ('Werkzeug', '2.0.0', {
+        'checksums': ['3389bbfe6d40c6dd25e6d3f974155163c8b3de5bbda6a89342d4ab93fae80ba0'],
+    }),
+    ('absl-py', '0.12.0', {
+        'modulename': 'absl',
+        'checksums': ['b44f68984a5ceb2607d135a615999b93924c771238a63920d17d3387b0d229d5'],
+    }),
+    ('astunparse', '1.6.3', {
+        'checksums': ['5ad93a8456f0d084c3456d059fd9a92cce667963232cbf763eac3bc5b7940872'],
+    }),
+    ('grpcio', '1.34.1', {
+        'modulename': 'grpc',
+        'checksums': ['1c746a3cd8a830d8d916a9d0476a786aaa98c5cc2a096344af2be955e439f8ac'],
+        'preinstallopts': "export GRPC_PYTHON_BUILD_EXT_COMPILER_JOBS=%(parallel)s && ",
+    }),
+    ('gviz-api', '1.9.0', {
+        'source_tmpl': 'gviz_api-%(version)s.tar.gz',
+        'checksums': ['43d13ccc21834d0501b33a291ef3265e933dbb4bbdca3d34b1ed0a048c0ef640'],
+    }),
+    ('tensorboard_data_server', '0.6.1', {
+        'source_tmpl': SOURCE_PY3_WHL,  # Requires Rust to build, take the dummy for now
+        'checksums': ['809fe9887682d35c1f7d1f54f0f40f98bb1f771b14265b453ca051e2ce58fca7'],
+    }),
+    ('tensorboard', version, {
+        'source_tmpl': SOURCE_PY3_WHL,
+        'checksums': ['e167460085b6528956b33bab1c970c989cdce47a6616273880733f5e7bde452e'],
+    }),
+    ('tensorboard_plugin_wit', '1.8.0', {
+        'source_tmpl': SOURCE_PY3_WHL,
+        'checksums': ['2a80d1c551d741e99b2f197bb915d8a133e24adb8da1732b840041860f91183a'],
+    }),
+    ('tensorboard_plugin_profile', '2.4.0', {
+        'checksums': ['dfbf254ee960440e3b2518324f876a6d6704c60b936887d99214fa36988a206a'],
+    }),
+    ('google-pasta', '0.2.0', {
+        'modulename': 'pasta',
+        'checksums': ['c9f2c8dfc8f96d0d5808299920721be30c9eec37f2389f28904f454565c8a16e'],
+    }),
+    ('termcolor', '1.1.0', {
+        'checksums': ['1d6d69ce66211143803fbc56652b41d73b4a400a2891d7bf7a1cdf4c02de613b'],
+    }),
+    ('tensorflow_estimator', version, {
+        'source_tmpl': SOURCE_WHL,
+        'checksums': ['d1fe76dee8b1dcab865d807a0246da0a9c4a635b1eba6e9545bf216c3aad6955'],
+    }),
+    ('astor', '0.8.1', {
+        'checksums': ['6a6effda93f4e1ce9f618779b2dd1d9d84f1e32812c23a29b3fff6fd7f63fa5e'],
+    }),
+    ('gast', '0.4.0', {
+        'checksums': ['40feb7b8b8434785585ab224d1568b857edb18297e5a3047f1ba012bc83b42c1'],
+    }),
+    ('opt_einsum', '3.3.0', {
+        'checksums': ['59f6475f77bbc37dcf7cd748519c0ec60722e91e63ca114e68821c0c54a46549'],
+    }),
+    ('wrapt', '1.12.1', {
+        'checksums': ['b62ffa81fb85f4332a4f609cab4ac40709470da05643a082ec1eb88e6d9b97d7'],
+    }),
+    ('Keras_Preprocessing', '1.1.2', {
+        'checksums': ['add82567c50c8bc648c14195bf544a5ce7c1f76761536956c3d2978970179ef3'],
+    }),
+    ('dill', '0.3.4', {
+        'source_tmpl': '%(name)s-%(version)s.zip',
+        'checksums': ['9f9734205146b2b353ab3fec9af0070237b6ddae78452af83d2fca84d739e675'],
+    }),
+    ('tblib', '1.7.0', {
+        'checksums': ['059bd77306ea7b419d4f76016aef6d7027cc8a0785579b5aad198803435f882c'],
+    }),
+    ('portpicker', '1.3.1', {
+        'checksums': ['d2cdc776873635ed421315c4d22e63280042456bbfa07397817e687b142b9667'],
+    }),
+    ('keras_nightly', '2.5.0.dev2021032900', {
+        'modulename': 'keras',
+        'source_tmpl': SOURCE_WHL,
+        'checksums': ['6ba70f738f4008222de7e7fdd5b2b18c48c49b897a9fca54c844854e25964011'],
+    }),
+    (name, version, {
+        'source_tmpl': 'v%(version)s.tar.gz',
+        'source_urls': ['https://github.com/tensorflow/tensorflow/archive/'],
+        'patches': [
+            'TensorFlow-2.1.0_fix-cuda-build.patch',
+            'TensorFlow-2.4.0_add-ldl.patch',
+            'TensorFlow-2.4.0_dont-use-var-lock.patch',
+            'TensorFlow-2.4.1_fix-min-priority-test.patch',
+            'TensorFlow-2.5.0_add-default-shell-env.patch',
+            'TensorFlow-2.5.0_add-protobuf-deps.patch',
+            'TensorFlow-2.5.0_add-support-for-large-core-systems.patch',
+            'TensorFlow-2.5.0_disable-avx512-extensions.patch',
+            'TensorFlow-2.5.0-fix-alias-violation-in-absl.patch',
+            'TensorFlow-2.5.0_fix-alignment-in-matmul-test.patch',
+            'TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch',
+            'TensorFlow-2.5.0_fix-crash-on-shutdown.patch',
+            'TensorFlow-2.5.0_remove-duplicate-gpu-tests.patch',
+        ],
+        'checksums': [
+            '233875ea27fc357f6b714b2a0de5f6ff124b50c1ee9b3b41f9e726e9e677b86c',  # v2.5.0.tar.gz
+            '78c20aeaa7784b8ceb46238a81e8c2461137d28e0b576deeba8357d23fbe1f5a',  # TensorFlow-2.1.0_fix-cuda-build.patch
+            '917ee7282e782e48673596d8917c3207e60e0851bb9acf230a2a439b067af2e3',  # TensorFlow-2.4.0_add-ldl.patch
+            # TensorFlow-2.4.0_dont-use-var-lock.patch
+            'b14f2493fd2edf79abd1c4f2dde6c98a3e7d5cb9c25ab9386df874d5f072d6b5',
+            # TensorFlow-2.4.1_fix-min-priority-test.patch
+            '389febce9a0612fd457daf4cb18c02f77fc7311bacae0963602a3198d9f2737f',
+            # TensorFlow-2.5.0_add-default-shell-env.patch
+            '09b0c5d4ff04f56a9657875471ed78001d4201cac795aeff62019d582115b468',
+            # TensorFlow-2.5.0_add-protobuf-deps.patch
+            '2aa79b89cff13e81f83e385761917d5d6dbdffd6b0366d90580761b958f14363',
+            # TensorFlow-2.5.0_add-support-for-large-core-systems.patch
+            '915f3477d6407fafd48269fe1e684a05ce361d9b9b85e58686682df87760f636',
+            # TensorFlow-2.5.0_disable-avx512-extensions.patch
+            '3655ce24c97569ac9738c07cac85347ba6f5c815ada95b19b606ffa46d4dda03',
+            # TensorFlow-2.5.0-fix-alias-violation-in-absl.patch
+            '12454fda3330fb45cd380377e283f04488b40e0b8ae7378e786ddf731a581f75',
+            # TensorFlow-2.5.0_fix-alignment-in-matmul-test.patch
+            '6a4d6cbf45a622b8a2c3ea0b1c0171f01f595684d9c57d415bb39b1b27e1180f',
+            # TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch
+            '6abfadc0f67ff3b510d70430843201cb46d7bd65db045ec9b482af70e0c8c0c8',
+            # TensorFlow-2.5.0_fix-crash-on-shutdown.patch
+            '578c7493221ebd3dc25ca43d63a72cbb28fdf4112b1e2baa7390f25781bd78fd',
+            # TensorFlow-2.5.0_remove-duplicate-gpu-tests.patch
+            'b940d438e036faac24453bff2cf1834c5e1359e87e84d1f1999fa7a30b278fec',
+        ],
+        'test_script': 'TensorFlow-2.x_mnist-test.py',
+        'test_tag_filters_cpu': '-gpu,-tpu,-no_cuda_on_cpu_tap,-no_pip,-no_oss,-oss_serial,-benchmark-test,-v1only',
+        'test_tag_filters_gpu': ('gpu,-no_gpu,-nogpu,-gpu_cupti,-no_cuda11,-no_pip,-no_oss,-oss_serial,'
+                                 '-benchmark-test,-v1only'),
+        'test_targets': [
+            '//tensorflow/core/...',
+            '-//tensorflow/core:example_java_proto',
+            '-//tensorflow/core/example:example_protos_closure',
+            '//tensorflow/cc/...',
+            '//tensorflow/c/...',
+            '//tensorflow/python/...',
+            # Fails on some nodes but C API isn't installed anyway
+            '-//tensorflow/c/eager:c_api_test_gpu',
+            '-//tensorflow/c/eager:c_api_distributed_test',
+            '-//tensorflow/c/eager:c_api_distributed_test_gpu',
+            # Race condition with port picker: https://github.com/tensorflow/tensorflow/issues/46602
+            '-//tensorflow/c/eager:c_api_cluster_test_gpu',
+            '-//tensorflow/c/eager:c_api_remote_function_test_gpu',
+            '-//tensorflow/c/eager:c_api_remote_test_gpu',
+            # Fails to open its own test.xml(?)
+            '-//tensorflow/core/common_runtime:collective_param_resolver_local_test',
+            # Fails on non-AVX-512 systems: https://github.com/tensorflow/tensorflow/issues/46532
+            '-//tensorflow/core/common_runtime:mkl_layout_pass_test',
+            '-//tensorflow/core/kernels/mkl:mkl_fused_ops_test',
+            # Fails on AMD EPYC systems: https://github.com/tensorflow/tensorflow/issues/52151
+            '-//tensorflow/core/kernels/mkl:mkl_fused_batch_norm_op_test',
+        ],
+        'testopts': "--test_timeout=3600 --test_size_filters=small",
+        'testopts_gpu': "--test_timeout=3600 --test_size_filters=small " +
+                        "--run_under=//tensorflow/tools/ci_build/gpu_build:parallel_gpu_execute",
+        'with_xla': True,
+    }),
+]
+
+cuda_compute_capabilities = ['8.0']
+
+moduleclass = 'lib'
--- a/v/VASP/VASP-5.4.1-24Jun15-intel-2020b.eb
+++ b/v/VASP/VASP-5.4.1-24Jun15-intel-2020b.eb
@ -0,0 +1,63 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '5.4.1'
+versionsuffix = '-24Jun15'
+
+homepage = 'http://www.vasp.at'
+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 academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
+
+Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
+else:
+   toolchainopts = {'pic': True, 'usempi': True}
+
+
+# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
+# how to get access to the code
+sources = ['vasp.5.4.1.tar.gz']
+
+dependencies = [
+    ('FFTW', '3.3.8'),
+    ('zlib', '1.2.11'),
+]
+
+prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
+
+# AMD/intel cpu
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
+
+# path to libfftw3xf_intel.a is hardcoded in makefile.include
+prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
+
+# remove mkl flag to prevent mixing dynamic libs with the static libs in
+# LIBBLACS/SCALAPACK
+prebuildopts += 'sed -i "s|-mkl||" makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+buildopts = 'all BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK"'
+
+parallel = 1
+
+files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
+    'dirs': []
+}
+
+moduleclass = 'phys'
--- a/w/Waltz/Waltz.eb
+++ b/w/Waltz/Waltz.eb
@ -0,0 +1,23 @@
+#IT4Innovations 2022
+# JK
+
+easyblock = 'Binary'
+
+name = 'Waltz'
+version = '1.0'
+
+homepage = "N/A"
+description = """N/A"""
+
+toolchain = SYSTEM
+
+sources = ["%(namelower)s.tar.gz"]
+
+extract_sources = True
+
+sanity_check_paths = {
+	'files': ['616.mat', 'scoreMatrixGT.pl', 'waltz616seb_nmeth2010_regions.pl'],
+	'dirs': [],
+}
+
+moduleclass = 'bio'
--- a/y/Yambo/Yambo-5.0.4-intel-2020a.eb
+++ b/y/Yambo/Yambo-5.0.4-intel-2020a.eb
@ -0,0 +1,59 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'MakeCp'
+
+name = 'Yambo'
+version = '5.0.4'
+
+homepage = 'http://www.yambo-code.org'
+description = """Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics.
+ Yambo relies on the Kohn-Sham wavefunctions generated by two DFT public codes: abinit, and PWscf."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2'}
+else:
+   toolchainopts = {'usempi': True}
+
+
+source_urls = ['https://github.com/yambo-code/yambo/archive']
+sources = ["%(version)s.tar.gz"]
+
+dependencies = [
+        ('netCDF-Fortran', '4.5.2'),
+        ('libxc', '2.2.3'),
+        ('IOTK', '1.2.2'),
+]
+
+#with_configure = True
+
+#configopts = 'CPPFLAGS="" FCFLAGS="-nofor_main" --with-blas-libs="$LIBBLAS" '
+#configopts += '--with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" '
+#configopts += '--with-scalapack-libs="$LIBSCALAPACK" --with-fft-libs="$LIBFFT" '
+#configopts += '--with-netcdf-libs="-lnetcdff -lnetcdf" '
+#configopts += '--with-hdf5-path=$EBROOTHDF5 '
+#configopts += '--with-libxc-path=$EBROOTLIBXC '
+#configopts += '--enable-iotk '
+#onfigopts += '--with-iotk-path=$EBROOTIOTK '
+#configopts += '--enable-dp --enable-memory-profile --disable-open-mp '
+
+prebuildopts = './configure --build=x86_64-pc-linux-gnu  --host=x86_64-pc-linux-gnu CPPFLAGS="" FCFLAGS="-nofor_main" --with-blas-libs="$LIBBLAS" --with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" --with-scalapack-libs="$LIBSCALAPACK" --with-fft-libs="$LIBFFT" --with-netcdf-libs="-lnetcdff -lnetcdf" --with-hdf5-path=$EBROOTHDF5 --with-libxc-path=$EBROOTLIBXC --enable-iotk --with-iotk-path=$EBROOTIOTK --enable-dp --enable-memory-profile --disable-open-mp && '
+
+buildopts = 'all'
+
+parallel = 1
+
+files_to_copy = [
+        (['bin/*'], 'bin'),
+        (['lib/*.a'], 'lib'),
+        (['include/*'], 'include'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/' + x for x in ['a2y', 'p2y', 'yambo', 'ypp']],
+    'dirs': []
+}
+
+moduleclass = 'phys'