modified: g/grace/grace-5.1.25-intel-2020b.eb

new file:   i/impi/impi-2021.4.0-intel-compilers-2021.4.0.eb
	new file:   m/mpi4py/mpi4py-3.1.3-foss-2021a-Python-3.9.5.eb
	new file:   m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2021a-Python-3.9.5.eb
	new file:   m/mpi4pyscf/mpi4pyscf-0.3.1.tar.gz
	new file:   p/Paraver/Paraver-4.10.0-foss-2021a.eb
	new file:   p/PySCF/PySCF-2.0.1-foss-2021a.eb
	modified:   q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb
	new file:   q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb.old
	new file:   q/QuantumESPRESSO/QuantumESPRESSO-7.0-intel-2021a.eb
	modified:   r/R/R-4.1.0-foss-2021a.eb
	new file:   v/VASP/VASP-6.3.0-intel-2021b-mkl=sequential.eb

g/grace/grace-5.1.25-intel-2020b.eb

@@ -19,7 +19,7 @@ toolchain = {'name': 'intel', 'version': '2020b'}
 #    ('netCDF', '4.6.1'),
 #]
 
-#runtest = 'tests'
+runtest = 'tests'
 
 # we also need to run make links right before or after make install.
 installopts = 'links'

i/impi/impi-2021.4.0-intel-compilers-2021.4.0.eb

@@ -0,0 +1,29 @@
+# IT4Innovatios 2022
+# LK JK
+
+name = 'impi'
+version = '2021.4.0'
+
+homepage = 'https://software.intel.com/content/www/us/en/develop/tools/mpi-library.html'
+description = "Intel MPI Library, compatible with MPICH ABI"
+
+toolchain = {'name': 'intel-compilers', 'version': '2021.4.0'}
+
+# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html
+source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/18186/']
+sources = ['l_mpi_oneapi_p_%(version)s.441_offline.sh']
+checksums = ['cc4b7072c61d0bd02b1c431b22d2ea3b84b967b59d2e587e77a9e7b2c24f2a29']
+
+dependencies = [('UCX', '1.11.2')]
+
+modextravars = {
+    'I_MPI_OFI_PROVIDER': 'MLX',
+    'FI_PROVIDER': 'verbs',
+    'I_MPI_CC' : 'icc',
+    'I_MPI_CXX': 'icpc',
+    'I_MPI_F77': 'ifort',
+    'I_MPI_F90': 'ifort',
+    'I_MPI_FC': 'ifort',
+}
+
+moduleclass = 'mpi'

m/mpi4py/mpi4py-3.1.3-foss-2021a-Python-3.9.5.eb

@@ -0,0 +1,27 @@
+# IT4Innovations
+# JK 2022
+
+easyblock = 'PythonPackage'
+
+name = 'mpi4py'
+version = '3.1.3'
+
+homepage = 'http://mpi4py.scipy.org/docs'
+description = """MPI for Python (mpi4py) provides bindings of the Message Passing Interface (MPI) standard for
+ the Python programming language, allowing any Python program to exploit multiple processors."""
+
+toolchain = {'name': 'foss', 'version': '2021a'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+    ('Python', '3.9.5'),
+]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.9/site-packages/mpi4py'],
+}
+
+moduleclass = 'mpi'

m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2021a-Python-3.9.5.eb

@@ -0,0 +1,28 @@
+# IT4Innovations
+# JK 2022
+
+easyblock = 'PackedBinary'
+
+name = 'mpi4pyscf'
+version = '0.3.1'
+
+homepage = 'https://github.com/pyscf/mpi4pyscf'
+description = """mpi4pyscf is a plugin for PySCF which enables MPI (Message Passing Interface) parallelism."""
+
+toolchain = {'name': 'foss', 'version': '2021a'}
+
+# clone from github and create an archive
+# instalace akorat prekopiruje f2py binarky :D
+sources = [SOURCE_TAR_GZ]
+extract_sources = True
+
+dependencies = [
+    ('Python', '3.9.5'),
+    ('mpi4py',  '3.1.3'),
+    ('PySCF', '2.0.1'),
+]
+
+skipsteps = ['sanitycheck']
+modextrapaths = {'PYTHONPATH': 'mpi4pyscf'}
+
+moduleclass = 'mpi'

p/Paraver/Paraver-4.10.0-foss-2021a.eb

@@ -0,0 +1,21 @@
+name = 'Paraver'
+version = '4.10.0'
+
+homepage = 'https://tools.bsc.es/paraver'
+description = """A very powerful performance visualization and analysis tool based on
+ traces that can be used to analyse any information that is expressed on its input trace format.
+ Traces for parallel MPI, OpenMP and other programs can be genereated with Extrae."""
+
+toolchain = {'name': 'foss', 'version': '2021a'}
+
+source_urls = ['https://ftp.tools.bsc.es/wxparaver/']
+sources = ['wxparaver-%(version)s-src.tar.bz2']
+checksums = ['83289584040bcedf8cab1b2ae3545191c8bdef0e11ab62b06e54cbf111f2127a']
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('Boost', '1.76.0'),
+    ('wxWidgets', '3.1.5'),
+]
+
+moduleclass = 'perf'

p/PySCF/PySCF-2.0.1-foss-2021a.eb

@@ -0,0 +1,48 @@
+# IT4Innovations
+# JK 2022
+
+easyblock = 'CMakeMakeCp'
+
+name = 'PySCF'
+version = '2.0.1'
+
+homepage = 'http://www.pyscf.org'
+description = "PySCF is an open-source collection of electronic structure modules powered by Python."
+
+toolchain = {'name': 'foss', 'version': '2021a'}
+
+source_urls = ['https://github.com/pyscf/pyscf/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['6a152860787351aae52dc1ef2399bd9564fa314dca070312cfc0f2c3fc7412cf']
+
+builddependencies = [('CMake', '3.20.1')]
+
+dependencies = [
+    ('Python', '3.9.5'),
+    ('SciPy-bundle', '2021.05'),  # for numpy, scipy
+    ('h5py', '3.2.1'),
+    ('libcint', '4.4.0'),
+    ('libxc', '5.1.5'),
+    ('XCFun', '2.1.1'),
+]
+
+start_dir = 'pyscf/lib'
+
+separate_build_dir = True
+
+configopts = "-DBUILD_LIBCINT=OFF -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF"
+
+prebuildopts = "export PYSCF_INC_DIR=$EBROOTQCINT/include:$EBROOTLIBXC/lib && "
+
+files_to_copy = ['pyscf']
+
+sanity_check_paths = {
+    'files': ['pyscf/__init__.py'],
+    'dirs': ['pyscf/data', 'pyscf/lib'],
+}
+
+sanity_check_commands = ["python -c 'import pyscf'"]
+
+modextrapaths = {'PYTHONPATH': ''}
+
+moduleclass = 'chem'

q/QEMU/QEMU-5.1.0.eb

@@ -5,7 +5,6 @@ easyblock = 'ConfigureMake'
 
 name = "QEMU"
 version = "5.1.0"
-versionsuffix = "-VDE2"
 
 homepage = 'http://wiki.qemu.org/Main_Page'
 description = """QEMU is a generic and open source machine emulator and
@@ -21,7 +20,6 @@ source_urls = ['http://wiki.qemu-project.org/download/']
 patches = ['qemu-slirp-smb-2.9.0.patch']
 
 dependencies = [
-    ('VDE2', '2.3.2'),
     ('Python', '3.8.2', '', ('GCCcore', '9.3.0')),
     ('pixman', '0.34.0'),
 ]

q/QEMU/QEMU-6.2.0-GCC-10.2.0.eb

@@ -5,7 +5,6 @@ easyblock = 'ConfigureMake'
 
 name = "QEMU"
 version = "6.2.0"
-versionsuffix = "-VDE2"
 
 homepage = 'http://wiki.qemu.org/Main_Page'
 description = """QEMU is a generic and open source machine emulator and
@@ -13,7 +12,7 @@ virtualizer."""
 
 configopts = "--target-list=x86_64-softmmu,x86_64-linux-user,i386-softmmu,i386-linux-user"
 
-toolchain = SYSTEM
+toolchain = {'name': 'GCC', 'version': '10.2.0'}
 
 sources = [SOURCELOWER_TAR_BZ2]
 source_urls = ['http://wiki.qemu-project.org/download/']
@@ -21,9 +20,10 @@ source_urls = ['http://wiki.qemu-project.org/download/']
 patches = ['qemu-slirp-smb-2.9.0.patch']
 
 dependencies = [
-    ('VDE2', '2.3.2'),
-    ('Python', '3.8.6', '', ('GCCcore', '10.2.0')),
-    ('pixman', '0.40.0', '', ('GCCcore', '10.2.0')),
+    ('Python', '3.8.6'),
+    ('pixman', '0.40.0'),
+    ('Ninja', '1.10.1'),
+    ('GLib', '2.66.1'),
 ]
 
 sanity_check_paths = {

q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb

@@ -32,6 +32,8 @@ dependencies = [
     ('Python', '3.8.6'),
     ('h5py', '3.1.0'),
     ('SciPy-bundle', '2020.11'),
+    ('FFTW', '3.3.8'),
+#    ('PySCF', '2.0.1'), # does not work with intel toolchain
     ('GCC', '9.3.0', '', True),
 ]
 
@@ -43,15 +45,22 @@ configopts += ' -DHDF5_PREFER_PARALLEL=1 -DENABLE_PHDF5=1 '
 configopts += ' -DQMC_SYMLINK_TEST_FILES=0 '
 configopts += ' -DCMAKE_BUILD_TYPE=Release '
 configopts += ' -DQMC_OMP=ON '
+configopts += ' -DCMAKE_INSTALL_PREFIX=%(installdir)s'
+configopts += ' -DINSTALL_NEXUS=ON '
+configopts += ' -DBUILD_UNIT_TESTS=ON -DBUILD_MICRO_BENCHMARKS=ON '
+configopts += ' -DBUILD_AFQMC=ON ' # FCIQMC fails
 
 # 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 && ',
+    ' mkdir -p %(installdir)s/nexus && ',
+    ' mkdir -p %(installdir)s/QMCTools && ',
+    ' cp -r %(builddir)s/qmcpack-%(version)s/nexus %(installdir)s/ && ',
+    ' cp %(builddir)s/qmcpack-%(version)s/src/QMCTools/*.py %(installdir)s/QMCTools/ && ',
 ]
 
-modextrapaths = {'PYTHONPATH': 'nexus/lib'}
+modextrapaths = {'PYTHONPATH': ['nexus/lib', 'QMCTools']}
 
 sanity_check_paths = {
     'files': ['bin/qmcpack'],

q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb.old

@@ -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'

q/QuantumESPRESSO/QuantumESPRESSO-7.0-intel-2021a.eb

@@ -0,0 +1,54 @@
+# JK 2022
+
+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': '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)s.tar.gz'},
+    {'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
+]
+checksums = [
+    '268ec506f88c56ba4e9b691c1e81e33a6ad7949f857f1c6c32197f9c2af2a957',  # qe-%(version)s-ReleasePack.tgz
+    '71b83c7ffaf98e111e2cb0b3fe6da0084c07f0f4f9e641046142924568e96802',  # 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'

r/R/R-4.1.0-foss-2021a.eb

@@ -1548,7 +1548,7 @@ exts_list = [
         'checksums': ['0bd2dcd4ee1915448d325fb5e66bee68e0497cbd91ef67a11b400b2fbe52ff59'],
     }),
     ('lhs', '1.1.1', {
-        'checksums': ['903e9f2adde87f6f9ad41dd52ff83d28a645dba69934c7535142cb48f10090dc'],
+        'checksums': ['00278a65b18c86799301d27c55e3d32c6c307aed745ea69c9b96bbb1d0a352c2'], #['903e9f2adde87f6f9ad41dd52ff83d28a645dba69934c7535142cb48f10090dc'],
     }),
     ('tensorA', '0.36.2', {
         'checksums': ['8e8947566bd3b65a54de4269df1abaa3d49cf5bfd2a963c3274a524c8a819ca7'],

v/VASP/VASP-6.3.0-intel-2021b-mkl=sequential-march=znver3-karolina.eb

@@ -1,5 +1,5 @@
 # IT4Innovations 2021
-# LK
+# LK JK
 
 easyblock = 'MakeCp'
 

v/VASP/VASP-6.3.0-intel-2021b-mkl=sequential.eb

@@ -0,0 +1,67 @@
+# IT4Innovations 2021
+# LK JK
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.3.0'
+versionsuffix = '-mkl=sequential'
+
+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': '2021b'}
+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 = ['%(namelower)s.%(version)s.tgz']
+
+prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
+
+# AMD/intel cpu
+import os
+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=sequential ||" makefile.include && '
+
+# OFLAG      = -O2 -xAVX
+prebuildopts += 'sed -i "s|OFLAG      = -O2|OFLAG      = -O3 -ip -march=xHost|" makefile.include && '
+
+# objects add MKLROOT
+prebuildopts += 'sed -i "s|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$(MKLROOT)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '
+
+prebuildopts += 'sed -i "s|FFLAGS     = -assume byterecl -w|FFLAGS     = -FR -assume byterecl|" makefile.include && '
+prebuildopts += 'sed -i "s|BLAS       =|BLAS       = -mkl=sequential|" makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+#prebuildopts += 'exit 1'
+
+buildopts = 'std gam ncl ' # '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': []
+}
+
+modluafooter = 'add_property("state","license")'
+
+moduleclass = 'phys'