diff --git a/b/BAGEL/BAGEL-1.2.2-foss-2019a-mkl.eb b/b/BAGEL/BAGEL-1.2.2-foss-2019a-mkl.eb new file mode 100644 index 00000000..d58b27b4 --- /dev/null +++ b/b/BAGEL/BAGEL-1.2.2-foss-2019a-mkl.eb @@ -0,0 +1,37 @@ +# IT4Innovations 2020 + +easyblock = 'ConfigureMake' + +name = 'BAGEL' +version = '1.2.2' +versionsuffix = '-mkl' + +homepage = "http://www.nubakery.org" +description = """BAGEL (Brilliantly Advanced General Electronic-structure Library) +is a parallel electronic-structure program.""" + +toolchain = {'name': 'foss', 'version': '2019a'} + +source_urls = ['https://github.com/nubakery/bagel/archive/'] +sources = ['v%(version)s.tar.gz'] + +builddependencies = [ + ('Autotools', '20150215', '', True), +] + +dependencies = [ + ('Boost', '1.68.0'), + ('libxc', '3.0.0', '', True), + ('mkl', '2019.5.281', '', True), +] + +preconfigopts = './autogen.sh && ' +preconfigopts += 'CXXFLAGS="$CXXFLAGS -DNDEBUG" ' +configopts = ' --with-boost=$BOOST_ROOT --with-mpi=openmpi --enable-mkl --with-libxc ' + +sanity_check_paths = { + 'files': ['bin/BAGEL', 'lib/libbagel.%s' % SHLIB_EXT], + 'dirs': [] +} + +moduleclass = 'phys' diff --git a/b/BAGEL/BAGEL-1.2.2-foss-2019a.eb b/b/BAGEL/BAGEL-1.2.2-foss-2019a.eb index 861345ca..4258028a 100644 --- a/b/BAGEL/BAGEL-1.2.2-foss-2019a.eb +++ b/b/BAGEL/BAGEL-1.2.2-foss-2019a.eb @@ -21,12 +21,11 @@ builddependencies = [ dependencies = [ ('Boost', '1.68.0'), ('libxc', '3.0.0', '', True), - ('mkl', '2019.5.281', '', True), ] preconfigopts = './autogen.sh && ' preconfigopts += 'CXXFLAGS="$CXXFLAGS -DNDEBUG" ' -configopts = ' --with-boost=$BOOST_ROOT --with-mpi=intel --enable-mkl --with-libxc ' +configopts = ' --with-boost=$BOOST_ROOT --with-mpi=openmpi --with-libxc ' sanity_check_paths = { 'files': ['bin/BAGEL', 'lib/libbagel.%s' % SHLIB_EXT],