diff --git a/b/BAGEL/BAGEL-1.2.2-intel-2017a.eb b/b/BAGEL/BAGEL-1.2.2-intel-2017a.eb new file mode 100644 index 00000000..a2d9c6b7 --- /dev/null +++ b/b/BAGEL/BAGEL-1.2.2-intel-2017a.eb @@ -0,0 +1,39 @@ +# IT4Innovations 2020 + +easyblock = 'ConfigureMake' + +name = 'BAGEL' +version = '1.2.2' + +homepage = "http://www.nubakery.org" +description = """BAGEL (Brilliantly Advanced General Electronic-structure Library) +is a parallel electronic-structure program.""" + +# Note: A compiler bug(?) in template deduction prevents newer versions of icpc to compile this software. +toolchain = {'name': 'intel', 'version': '2017a'} + +source_urls = ['https://github.com/nubakery/bagel/archive/'] +sources = ['v%(version)s.tar.gz'] + +builddependencies = [ + ('Autotools', '20180311', '', True), +] + +dependencies = [ + ('Boost', '1.63.0'), + ('libxc', '2.2.2'), +] + +# Hack, because bagel-v1.1.1 uses outdated filenames: +#preconfigopts = 'sed -i "s|-gcc-mt||g" configure.ac && ' + +preconfigopts = './autogen.sh && ' +preconfigopts += 'CXXFLAGS="$CXXFLAGS -DNDEBUG" ' +configopts = ' --with-boost=$BOOST_ROOT --with-mpi=intel --enable-mkl --with-libxc ' + +sanity_check_paths = { + 'files': ['bin/BAGEL', 'lib/libbagel.%s' % SHLIB_EXT], + 'dirs': [] +} + +moduleclass = 'phys' diff --git a/h/HDF5/HDF5-1.10.6-foss-2017b-parallel.eb b/h/HDF5/HDF5-1.10.6-foss-2017b-parallel.eb new file mode 100644 index 00000000..4aaeeee2 --- /dev/null +++ b/h/HDF5/HDF5-1.10.6-foss-2017b-parallel.eb @@ -0,0 +1,24 @@ +# IT4Innovations 2020 + +name = 'HDF5' +version = '1.10.6' +versionsuffix = '-parallel' + +homepage = 'http://www.hdfgroup.org/HDF5/' +description = """HDF5 is a unique technology suite that makes possible the management of + extremely large and local_complex data collections.""" + +toolchain = {'name': 'foss', 'version': '2017b'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = [ + 'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src'] +sources = [SOURCELOWER_TAR_GZ] + +dependencies = [ + ('zlib', '1.2.11', '', True), + ('Szip', '2.1', '', True), +# ('libxml2', '2.9.9', '', True), +] + +moduleclass = 'data' diff --git a/h/HDF5/HDF5-1.10.6-foss-2018a-parallel.eb b/h/HDF5/HDF5-1.10.6-foss-2018a-parallel.eb new file mode 100644 index 00000000..f5ef01ad --- /dev/null +++ b/h/HDF5/HDF5-1.10.6-foss-2018a-parallel.eb @@ -0,0 +1,24 @@ +# IT4Innovations 2019 + +name = 'HDF5' +version = '1.10.6' +versionsuffix = '-parallel' + +homepage = 'http://www.hdfgroup.org/HDF5/' +description = """HDF5 is a unique technology suite that makes possible the management of + extremely large and local_complex data collections.""" + +toolchain = {'name': 'foss', 'version': '2018a'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = [ + 'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src'] +sources = [SOURCELOWER_TAR_GZ] + +dependencies = [ + ('zlib', '1.2.11', '', True), + ('Szip', '2.1', '', True), +# ('libxml2', '2.9.9', '', True), +] + +moduleclass = 'data' diff --git a/s/SCOTCH/SCOTCH-6.0.9-foss-2017b.eb b/s/SCOTCH/SCOTCH-6.0.9-foss-2017b.eb new file mode 100644 index 00000000..e55a8d1e --- /dev/null +++ b/s/SCOTCH/SCOTCH-6.0.9-foss-2017b.eb @@ -0,0 +1,20 @@ +# IT4Innovations 2020 + +name = 'SCOTCH' +version = '6.0.9' + +homepage = 'http://gforge.inria.fr/projects/scotch/' +description = """Software package and libraries for sequential and parallel graph partitioning, +static mapping, and sparse matrix block ordering, and sequential mesh and hypergraph partitioning.""" + +toolchain = {'name': 'foss', 'version': '2017b'} +toolchainopts = {'pic': True} + +source_urls = ['https://gforge.inria.fr/frs/download.php/file/38187/'] +sources = ['%(namelower)s_%(version)s.tar.gz'] + +dependencies = [ + ('zlib', '1.2.11', '', True), +] + +moduleclass = 'math'