new file: v/VASP/VASP-5.4.4-intel-2017c-CUDA-9.1.85-mkl=sequential.eb

Former-commit-id: d5d4c083f2222f52f547f288f01a7da35ff48917

v/VASP/VASP-5.4.4-intel-2017c-CUDA-9.1.85-mkl=sequential.eb

@@ -0,0 +1,64 @@
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '5.4.4'
+versionsuffix = '-CUDA-9.1.85-mkl=sequential'
+
+homepage = 'http://www.vasp.at'
+description = """The Vienna Ab initio Simulation Package (VASP) is a 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', '9.1.85', '', 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=sequential ||" 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","testing")'
+
+moduleclass = 'phys'