Merge branch 'it4i-barbora'

c/CUDA/CUDA-10.1.243.eb

@@ -15,4 +15,6 @@ source_urls = ['https://developer.download.nvidia.com/local_compute/cuda/%(versi
 sources = ['%(namelower)s_%(version)s_418.87.00_linux.run']
 checksums = ['e7c22dc21278eb1b82f34a60ad7640b41ad3943d929bebda3008b72536855d31']
 
+modluafooter = 'add_property("arch","gpu")'
+
 moduleclass = 'system'

c/cURL/cURL-7.56.1.eb

@@ -1,3 +1,5 @@
+# IT4Innovations 2019
+
 easyblock = 'ConfigureMake'
 
 name = 'cURL'

c/cURL/cURL-7.65.3.eb

@@ -0,0 +1,23 @@
+# IT4Innovations 2019
+
+easyblock = 'ConfigureMake'
+
+name = 'cURL'
+version = '7.65.3'
+
+homepage = 'http://curl.haxx.se'
+description = 'libcurl is a free and easy-to-use client-side URL transfer library'
+
+toolchain = SYSTEM
+
+sources = [SOURCELOWER_TAR_GZ]
+source_urls = ['http://curl.haxx.se/download/']
+
+osdependencies = [('openssl-devel', 'libssl-dev', 'libopenssl-devel')]
+
+sanity_check_paths = {
+    'files': ['bin/curl', 'lib/libcurl.a', 'lib/libcurl.%s' % SHLIB_EXT],
+    'dirs': ['lib/pkgconfig'],
+}
+
+moduleclass = 'tools'

c/cuDNN/cuDNN-7.6.4.38-CUDA-10.1.243.eb

@@ -28,4 +28,6 @@ sanity_check_paths = {
     'dirs': ['include', 'lib64'],
 }
 
+modluafooter = 'add_property("arch","gpu")'
+
 moduleclass = 'numlib'

v/VASP/VASP-5.4.4-intel-2017c-CUDA-10.1.243-mkl=cluster.eb

@@ -0,0 +1,77 @@
+# IT4Innovations 2019
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '5.4.4'
+versionsuffix = '-CUDA-10.1.243-mkl=cluster'
+
+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': '2017c'}
+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.tar.gz']
+
+checksums = ['8ac646b108f974371eef398973373bf6']
+
+dependencies = [
+    ('zlib', '1.2.11', '', True),
+    ('CUDA', '10.1.243', '', True),
+]
+
+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=cluster ||" makefile.include && '
+prebuildopts += 'sed -i "s|BLAS       =|BLAS       = -mkl=sequential|" makefile.include && '
+
+# FLAG
+prebuildopts += 'sed -i "s|OFLAG      = -O2|OFLAG      = -O2 -ip -xHost|" makefile.include && '
+prebuildopts += 'sed -i "s|FFLAGS     = -assume byterecl -w|FFLAGS     = -FR -assume byterecl|" makefile.include && '
+
+# CUDA
+prebuildopts += 'sed -i "s|CUDA_ROOT  ?= /usr/local/cuda/|CUDA_ROOT  ?= $EBROOTCUDA|" makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+#prebuildopts += 'exit 1'
+
+#buildopts = 'all BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '
+buildopts = 'std gam ncl gpu gpu_ncl'
+
+parallel = 1
+
+files_to_copy = [(['bin/vasp_std',
+                   'bin/vasp_gam',
+                   'bin/vasp_ncl',
+                   'bin/vasp_gpu_ncl',
+                   'bin/vasp_gpu'],
+                  'bin')]
+
+sanity_check_paths = {
+    'files': [
+        'bin/vasp_std',
+        'bin/vasp_gam',
+        'bin/vasp_ncl',
+        'bin/vasp_gpu_ncl',
+        'bin/vasp_gpu'],
+    'dirs': []}
+
+modluafooter = 'add_property("state","gpu")'
+
+moduleclass = 'phys'