new file: l/libxc/libxc-4.3.4-intel-2019a-rt21497.eb

new file:   s/Singularity/Singularity-3.6.2.eb
	new file:   v/VASP/VASP-6.1.1-intel-2020a-mkl=sequential.eb
	deleted:    l/libxc/libxc-4.3.4-intel-2019a.eb

s/Singularity/Singularity-3.6.2.eb

@@ -0,0 +1,44 @@
+# IT4Innovations 2020
+
+# Dokončeno ručně, nejde bez ROOTa !!!
+
+easyblock = 'ConfigureMake'
+
+name = 'Singularity'
+version = '3.6.2'
+
+homepage = 'https://github.com/sylabs/singularity'
+description = "Singularity is an open source container platform designed to be simple, fast, and secure. Singularity is optimized for EPC and HPC workloads, allowing untrusted users to run untrusted containers in a trusted way."
+
+toolchain = SYSTEM
+
+source_urls = ['https://github.com/sylabs/singularity/releases/download/v%s/' % version]
+sources = ['singularity-%(version)s.tar.gz']
+
+builddependencies = [
+        ('Go', '1.13.5'),
+]
+
+dependencies = [
+        ('squashfs-tools', '4.3'),
+]
+
+osdependencies = [
+    ('openssl-devel', 'libssl-dev', 'libopenssl-devel'),
+]
+
+skipsteps = ['configure']
+prebuildopts = './mconfig --prefix=%(installdir)s && '
+buildopts = '-C ./builddir'
+
+
+postinstallcmds = [
+        'echo "mksquashfs path = /apps/all/squashfs-tools/4.3/bin" >> %(installdir)s/etc/singularity/singularity.conf',
+]
+
+sanity_check_paths = {
+    'files': ['bin/singularity'],
+    'dirs': ['bin', 'etc', 'libexec', 'var'],
+}
+
+moduleclass = 'tools'

v/VASP/VASP-6.1.1-intel-2020a-mkl=sequential.eb

@@ -0,0 +1,62 @@
+# IT4Innovations 2020
+# LK
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.1.1'
+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': '2020a'}
+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.linux_intel ./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      = -O2 -ip -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'