diff --git a/h/hwloc/hwloc-2.0.4-GCC-6.3.0-2.27.eb b/h/hwloc/hwloc-2.0.4-GCC-6.3.0-2.27.eb new file mode 100644 index 00000000..883fe69f --- /dev/null +++ b/h/hwloc/hwloc-2.0.4-GCC-6.3.0-2.27.eb @@ -0,0 +1,46 @@ +#IT4Innovations 2019 + +easyblock = 'ConfigureMake' + +name = 'hwloc' +version = '2.0.4' + +homepage = 'https://www.open-mpi.org/projects/hwloc/' + +description = """ + The Portable Hardware Locality (hwloc) software package provides a portable + abstraction (across OS, versions, architectures, ...) of the hierarchical + topology of modern architectures, including NUMA memory nodes, sockets, shared + caches, cores and simultaneous multithreading. It also gathers various system + attributes such as cache and memory information as well as the locality of I/O + devices such as network interfaces, InfiniBand HCAs or GPUs. It primarily + aims at helping applications with gathering information about modern computing + hardware so as to exploit it accordingly and efficiently. +""" + +toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'} + +# need to build with -fno-tree-vectorize to avoid segfaulting lstopo on Intel Skylake +# cfr. https://github.com/open-mpi/hwloc/issues/315 +toolchainopts = {'vectorize': False} + +source_urls = ['https://www.open-mpi.org/software/hwloc/v%(version_major_minor)s/downloads/'] +sources = [SOURCE_TAR_GZ] + +dependencies = [ + ('numactl', '2.0.12'), + ('libxml2', '2.9.9', '', True), + ('libpciaccess', '0.14'), +] + +configopts = "--enable-libnuma=$EBROOTNUMACTL " +configopts += "--disable-cairo --disable-opencl --disable-cuda --disable-nvml --disable-gl --disable-libudev " + +sanity_check_paths = { + 'files': ['bin/lstopo', 'include/hwloc/linux.h', + 'lib/libhwloc.%s' % SHLIB_EXT], + 'dirs': ['share/man/man3'], +} +sanity_check_commands = ['lstopo'] + +moduleclass = 'system' diff --git a/l/libpciaccess/libpciaccess-0.14-GCC-6.3.0-2.27.eb b/l/libpciaccess/libpciaccess-0.14-GCC-6.3.0-2.27.eb new file mode 100644 index 00000000..da19bd05 --- /dev/null +++ b/l/libpciaccess/libpciaccess-0.14-GCC-6.3.0-2.27.eb @@ -0,0 +1,27 @@ +# IT4Innvoations 2019 + +easyblock = 'ConfigureMake' + +name = 'libpciaccess' +version = '0.14' + +homepage = 'http://cgit.freedesktop.org/xorg/lib/libpciaccess/' +description = """Generic PCI access library.""" + +toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'} + +source_urls = ['https://www.x.org/releases/individual/lib/'] +sources = [SOURCE_TAR_GZ] +checksums = ['8d86e64893917be3dfb1c5e837888d1275399c818783474002203d751312b03c'] + +builddependencies = [ + ('Autotools', '20180311', '', True), + ('xorg-macros', '1.19.1', '', True), +] + +sanity_check_paths = { + 'files': ['include/pciaccess.h', 'lib/libpciaccess.a'], + 'dirs': ['lib/pkgconfig'], +} + +moduleclass = 'system' diff --git a/o/ORCA/ORCA-4.1.1-OpenMPI-2.1.5.eb b/o/ORCA/ORCA-4.1.1-OpenMPI-2.1.5.eb new file mode 100644 index 00000000..b2112d72 --- /dev/null +++ b/o/ORCA/ORCA-4.1.1-OpenMPI-2.1.5.eb @@ -0,0 +1,36 @@ +# IT4Innovations 2019 + +easyblock = "PackedBinary" + +name = "ORCA" +version = '4.1.1' +versionsuffix = '-OpenMPI-2.1.5' + +homepage = 'http://cec.mpg.de/forum/' +description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry + with specific emphasis on spectroscopic properties of open-shell molecules. + It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- + and multireference correlated ab initio methods. + It can also treat environmental and relativistic effects.""" + +toolchain = {'name': 'dummy', 'version': ''} + +# Download from https://orcaforum.kofo.mpg.de +sources = ['orca_4_1_1_linux_x86-64_openmpi215.tar.xz'] +checksums = ['30dcbf83adbb766b512fa22e800122ae'] + +dependencies = [('OpenMPI', '2.1.5', '-GCC-6.3.0-2.27')] + +sanity_check_paths = { + 'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf', + 'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc', + 'rocis', 'scf', 'scfgrad', 'soc'] for y in ['', '_mpi']] + + ['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib', + 'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc', + 'md', 'mergefrag', 'ndoint', 'numfreq', 'plot', + 'pltvib', 'pop', 'rel', 'vib', 'vpot']] + + ['orca'], + 'dirs': [], +} + +moduleclass = 'chem' diff --git a/o/ORCA/ORCA-4.1.2-OpenMPI-2.1.5.eb b/o/ORCA/ORCA-4.1.2-OpenMPI-2.1.5.eb new file mode 100644 index 00000000..b4629c8a --- /dev/null +++ b/o/ORCA/ORCA-4.1.2-OpenMPI-2.1.5.eb @@ -0,0 +1,36 @@ +# IT4Innovations 2019 + +easyblock = "PackedBinary" + +name = "ORCA" +version = '4.1.2' +versionsuffix = '-OpenMPI-2.1.5' + +homepage = 'http://cec.mpg.de/forum/' +description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry + with specific emphasis on spectroscopic properties of open-shell molecules. + It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- + and multireference correlated ab initio methods. + It can also treat environmental and relativistic effects.""" + +toolchain = {'name': 'dummy', 'version': ''} + +# Download from https://orcaforum.kofo.mpg.de +sources = ['orca_4_1_2_linux_x86-64_openmpi215.tar.xz'] +checksums = ['30dcbf83adbb766b512fa22e800122ae'] + +dependencies = [('OpenMPI', '2.1.5', '-GCC-6.3.0-2.27')] + +sanity_check_paths = { + 'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf', + 'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc', + 'rocis', 'scf', 'scfgrad', 'soc'] for y in ['', '_mpi']] + + ['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib', + 'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc', + 'md', 'mergefrag', 'ndoint', 'numfreq', 'plot', + 'pltvib', 'pop', 'rel', 'vib', 'vpot']] + + ['orca'], + 'dirs': [], +} + +moduleclass = 'chem' diff --git a/o/OpenMPI/OpenMPI-2.1.5-GCC-6.3.0-2.27.eb b/o/OpenMPI/OpenMPI-2.1.5-GCC-6.3.0-2.27.eb new file mode 100644 index 00000000..8ecba358 --- /dev/null +++ b/o/OpenMPI/OpenMPI-2.1.5-GCC-6.3.0-2.27.eb @@ -0,0 +1,53 @@ +# IT4Innovations 2019 + +easyblock = 'ConfigureMake' + +name = 'OpenMPI' +version = '2.1.5' + +homepage = 'http://www.open-mpi.org/' +description = """The Open MPI Project is an open source MPI-3.1 implementation.""" + +toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'} + +source_urls = [ + 'http://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads'] +sources = [SOURCELOWER_TAR_GZ] + +dependencies = [ + ('hwloc', '1.11.7') +] + +# for PBS Pro 13 +preconfigopts = 'export LIBS="-ldl" && ' + +configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs ' +# suppress failure modes in relation to mpirun path +configopts += '--enable-mpirun-prefix-by-default ' +configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support +# configopts += '--disable-dlopen ' # dont disable dlopen! +# https://github.com/open-mpi/ompi/issues/3630 +configopts += '--with-tm=/opt/pbs/default ' # Enable PBS +#configopts += '--enable-mpi-java ' # Java support RT#4090 +configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings + +# needed for --with-verbs +osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')] + +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': [], } + +modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx4_0', + 'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8', + } + +moduleclass = 'mpi'