diff --git a/l/libxc/libxc-4.3.4-intel-2019a.eb b/l/libxc/libxc-4.3.4-intel-2019a-rt21497.eb similarity index 100% rename from l/libxc/libxc-4.3.4-intel-2019a.eb rename to l/libxc/libxc-4.3.4-intel-2019a-rt21497.eb diff --git a/s/Singularity/Singularity-3.6.2.eb b/s/Singularity/Singularity-3.6.2.eb new file mode 100644 index 00000000..461131c7 --- /dev/null +++ b/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' diff --git a/v/VASP/VASP-6.1.1-intel-2020a-mkl=sequential.eb b/v/VASP/VASP-6.1.1-intel-2020a-mkl=sequential.eb new file mode 100644 index 00000000..44529135 --- /dev/null +++ b/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'