new file: a/awscli/awscli-1.22.9-GCCcore-10.2.0-Python-3.8.6.eb

new file:   v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential-VASPsol-karolina.eb
	new file:   v/VTune/VTune-2021.9.0-intel-2020b.eb

a/awscli/awscli-1.22.9-GCCcore-10.2.0-Python-3.8.6.eb

@@ -0,0 +1,56 @@
+easyblock = 'PythonBundle'
+
+name = 'awscli'
+version = '1.22.9'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'https://pypi.python.org/pypi/awscli'
+description = 'Universal Command Line Environment for AWS'
+
+toolchain = {'name': 'GCCcore', 'version': '10.2.0'}
+
+builddependencies = [
+    ('binutils', '2.35'),
+]
+
+dependencies = [
+    ('Python', '3.8.6'),
+    ('PyYAML', '5.3.1'),
+]
+
+use_pip = True
+
+exts_list = [
+    ('colorama', '0.4.3', {
+        'checksums': ['e96da0d330793e2cb9485e9ddfd918d456036c7149416295932478192f4436a1'],
+    }),
+    ('s3transfer', '0.5.0', {
+        'checksums': ['50ed823e1dc5868ad40c8dc92072f757aa0e653a192845c94a3b676f4a62da4c'],
+    }),
+    ('rsa', '3.4.2', {
+        'checksums': ['25df4e10c263fb88b5ace923dd84bf9aa7f5019687b5e55382ffcdb8bede9db5'],
+    }),
+    ('docutils', '0.15', {
+        'checksums': ['54a349c622ff31c91cbec43b0b512f113b5b24daf00e2ea530bb1bd9aac14849'],
+    }),
+    ('botocore', '1.23.9', {
+        'checksums': ['810e259776bdc233c60333ff9d5f4d14b48ca5adefb9198d5ac8410c1d90efc4'],
+    }),
+    ('jmespath', '0.10.0', {
+        'checksums': ['b85d0567b8666149a93172712e68920734333c0ce7e89b78b3e987f71e5ed4f9'],
+    }),
+    (name, version, {
+        'checksums': ['47036d6fbcde16912e67b50d56cf6ab7f64766c6d221a9bc948da199402c56d8'],
+    }),
+]
+
+sanity_pip_check = True
+
+sanity_check_commands = ["aws help"]
+
+sanity_check_paths = {
+    'files': ['bin/aws'],
+    'dirs': ['lib/python%(pyshortver)s/site-packages/'],
+}
+
+moduleclass = 'tools'

v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential-VASPsol-karolina.eb

@@ -0,0 +1,67 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.2.1'
+versionsuffix = '-mkl=sequential-VASPsol'
+
+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'}
+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-VASPsol.tar.gz']
+
+prebuildopts = 'cp arch/makefile.include.linux_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=znver2|" 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 = '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': []
+}
+
+modluafooter = 'add_property("state","license")'
+
+moduleclass = 'phys'

v/VTune/VTune-2021.9.0-intel-2020b.eb

@@ -0,0 +1,36 @@
+# IT4Innovations
+# LK 2021
+
+name = 'VTune'
+version = '2021.9.0'
+
+homepage = 'https://software.intel.com/en-us/vtune'
+description = """Intel VTune Amplifier XE is the premier performance profiler for C, C++, C#, Fortran,
+ Assembly and Java."""
+
+toolchain =  {'name': 'intel', 'version': '2020b'}
+
+# By downloading, you accept the Intel End User License Agreement
+# (https://software.intel.com/content/www/us/en/develop/articles/end-user-license-agreement.html)
+# accept_eula = True
+# https://registrationcenter-download.intel.com/akdlm/irc_nas/tec/18302/l_oneapi_vtune_p_2021.9.0.545_offline.sh
+source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/18302/']
+sources = ['l_oneapi_vtune_p_%(version)s.545_offline.sh']
+checksums = ['ab1af3a83e13608f0bc78b102b75b9c2']
+
+dependencies = [
+   ('Pango', '1.47.0'),
+   ('X11', '20201008'),
+]
+
+# Do necessary post-install steps to build VTune kernel modules
+postinstallcmds = [
+    'mkdir %(installdir)s/modules',
+    'cd %(installdir)s/vtune/%(version)s/sepdk/src/ && '
+#    './build-driver --install-dir=%(installdir)s/modules --non-interactive',
+#    'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/pax/insmod-pax -i',
+#    'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/vtsspp/insmod-vtsspp -i',
+#    'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/insmod-sep -i',
+]
+
+moduleclass = 'tools'