diff --git a/c/CUDA/CUDA-10.1.243.eb b/c/CUDA/CUDA-10.1.243.eb index 2ec29966..49b2c3b5 100644 --- a/c/CUDA/CUDA-10.1.243.eb +++ b/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' diff --git a/c/cURL/cURL-7.56.1.eb b/c/cURL/cURL-7.56.1.eb index 57948681..49d9fe50 100644 --- a/c/cURL/cURL-7.56.1.eb +++ b/c/cURL/cURL-7.56.1.eb @@ -1,3 +1,5 @@ +# IT4Innovations 2019 + easyblock = 'ConfigureMake' name = 'cURL' diff --git a/c/cURL/cURL-7.65.3.eb b/c/cURL/cURL-7.65.3.eb new file mode 100644 index 00000000..c949491a --- /dev/null +++ b/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' diff --git a/c/cuDNN/cuDNN-7.6.4.38-CUDA-10.1.243.eb b/c/cuDNN/cuDNN-7.6.4.38-CUDA-10.1.243.eb index 1e237d3a..40fe344e 100644 --- a/c/cuDNN/cuDNN-7.6.4.38-CUDA-10.1.243.eb +++ b/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' diff --git a/v/VASP/VASP-5.4.4-intel-2017c-CUDA-10.1.243-mkl=cluster.eb b/v/VASP/VASP-5.4.4-intel-2017c-CUDA-10.1.243-mkl=cluster.eb new file mode 100644 index 00000000..d0fe9d39 --- /dev/null +++ b/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'