diff --git a/b/Boost/Boost-1.68.0-foss-2018a.eb b/b/Boost/Boost-1.68.0-foss-2018a.eb new file mode 100644 index 00000000..989cceee --- /dev/null +++ b/b/Boost/Boost-1.68.0-foss-2018a.eb @@ -0,0 +1,25 @@ +# IT4Innovations 2019 + +name = 'Boost' +version = '1.68.0' + +homepage = 'http://www.boost.org/' +description = """Boost provides free peer-reviewed portable C++ source libraries.""" + +toolchain = {'name': 'foss', 'version': '2018a'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = [SOURCEFORGE_SOURCE] +sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))] + +dependencies = [ + ('bzip2', '1.0.8', '', True), + ('zlib', '1.2.11', '', True), +] + +configopts = '--without-libraries=python' + +# also build boost_mpi +boost_mpi = True + +moduleclass = 'devel' diff --git a/b/Boost/Boost-1.68.0-gompi-2018a.eb b/b/Boost/Boost-1.68.0-gompi-2018a.eb new file mode 100644 index 00000000..4696be58 --- /dev/null +++ b/b/Boost/Boost-1.68.0-gompi-2018a.eb @@ -0,0 +1,25 @@ +# IT4Innovations 2019 + +name = 'Boost' +version = '1.68.0' + +homepage = 'http://www.boost.org/' +description = """Boost provides free peer-reviewed portable C++ source libraries.""" + +toolchain = {'name': 'gompi', 'version': '2018a'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = [SOURCEFORGE_SOURCE] +sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))] + +dependencies = [ + ('bzip2', '1.0.8', '', True), + ('zlib', '1.2.11', '', True), +] + +configopts = '--without-libraries=python' + +# also build boost_mpi +boost_mpi = True + +moduleclass = 'devel' diff --git a/l/libxc/libxc-4.3.4-GCC-6.3.0-2.27.eb b/l/libxc/libxc-4.3.4-GCC-6.3.0-2.27.eb new file mode 100644 index 00000000..d10c2181 --- /dev/null +++ b/l/libxc/libxc-4.3.4-GCC-6.3.0-2.27.eb @@ -0,0 +1,36 @@ +# IT4Innovations 2020 + +easyblock = 'ConfigureMake' + +name = 'libxc' +version = '4.3.4' + +homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Libxc' +description = """Libxc is a library of exchange-correlation functionals for density-functional theory. + The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals.""" + +toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'} + +source_urls = [ + 'http://www.tddft.org/programs/octopus/down.php?file=libxc/%(version)s/'] +sources = [SOURCE_TAR_GZ] + +configopts = '--enable-shared --enable-fortran' + +# From the libxc mailing list +# To summarize: expect less tests to fail in libxc 2.0.2, but don't expect +# a fully working testsuite soon (unless someone wants to volunteer to do +# it, of course ) In the meantime, unless the majority of the tests +# fail, your build should be fine. +runtest = 'check' + +sanity_check_paths = { + 'files': [ + 'lib/libxc%s.%s' % + (x, y) for x in [ + '', 'f90'] for y in [ + 'a', SHLIB_EXT]], 'dirs': ['include'], } + +parallel = 1 + +moduleclass = 'chem'