Commit de74b8cf authored by Lukáš Krupčík's avatar Lukáš Krupčík
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Merge branch 'it4i-barbora'

parents e1eb821a c556182b
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# IT4Innovations 2021
# LK
easyblock = 'ConfigureMake'
name = 'OpenMPI'
version = '4.0.5'
versionsuffix= '-Java-1.8.0_221'
homepage = 'http://www.open-mpi.org/'
description = """The Open MPI Project is an open source MPI-2 implementation."""
toolchain = {'name': 'GCC', 'version': '10.2.0'}
source_urls = ['https://github.com/open-mpi/ompi/archive/']
sources = ['v4.0.4.tar.gz']
dependencies = [
('hwloc', '2.2.0'),
('zlib', '1.2.11'),
('UCX', '1.9.0',),
('libfabric', '1.11.0'),
('PMIx', '3.1.5'),
('libevent', '2.1.12'),
('Java', '1.8.0_221', '', True),
]
preconfigopts = './autogen.pl && '
configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
configopts += '--enable-mpirun-prefix-by-default '
configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support
configopts += '--with-tm=/opt/pbs ' # Enable PBS
configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings
configopts += '--with-ucx=$EBROOTUCX '
configopts += '--enable-mpi-java ' # Java support RT#28536
osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
postinstallcmds = [
'echo "# By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default." >> %(installdir)s/etc/openmpi-mca-params.conf',
'echo "btl_openib_allow_ib = true" >> %(installdir)s/etc/openmpi-mca-params.conf',
]
libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"]
sanity_check_paths = {
'files': [
"bin/%s" %
binfile for binfile in [
"ompi_info", "opal_wrapper", "orterun"]] + [
"lib/lib%s.%s" %
(libfile, SHLIB_EXT) for libfile in libs] + [
"include/%s.h" %
x for x in [
"mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
import os
if os.environ.get("CLUSTERNAME") in ["BARBORA"]:
modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
'OMPI_MCA_btl_tcp_if_include': '10.33.4.0/24',
'OMPI_MCA_orte_base_help_aggregate': '0',
}
else:
modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx4_0',
'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8',
}
moduleclass = 'mpi'
# IT4Innovations 2021
# LK
easyblock = 'MakeCp'
name = 'VASP'
version = '6.2.0'
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': '2020b'}
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'
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