Merge branch 'it4i-salomon'

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+# Hack, because bagel-v1.1.1 uses outdated filenames: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'

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'

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'

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'