diff --git a/b/BAGEL/BAGEL-1.2.2-intel-2017a.eb b/b/BAGEL/BAGEL-1.2.2-foss-2019a.eb similarity index 65% rename from b/BAGEL/BAGEL-1.2.2-intel-2017a.eb rename to b/BAGEL/BAGEL-1.2.2-foss-2019a.eb index a2d9c6b7..861345ca 100644 --- a/b/BAGEL/BAGEL-1.2.2-intel-2017a.eb +++ b/b/BAGEL/BAGEL-1.2.2-foss-2019a.eb @@ -9,24 +9,21 @@ 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'} +toolchain = {'name': 'foss', 'version': '2019a'} source_urls = ['https://github.com/nubakery/bagel/archive/'] sources = ['v%(version)s.tar.gz'] builddependencies = [ - ('Autotools', '20180311', '', True), + ('Autotools', '20150215', '', True), ] dependencies = [ - ('Boost', '1.63.0'), - ('libxc', '2.2.2'), + ('Boost', '1.68.0'), + ('libxc', '3.0.0', '', True), + ('mkl', '2019.5.281', '', True), ] -# Hack, because bagel-v1.1.1 uses outdated filenames: -#preconfigopts = 'sed -i "s|-gcc-mt||g" configure.ac && ' - preconfigopts = './autogen.sh && ' preconfigopts += 'CXXFLAGS="$CXXFLAGS -DNDEBUG" '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 ' diff --git a/b/Boost/Boost-1.63.0-intel-2016a.eb b/b/Boost/Boost-1.63.0-intel-2016a.eb new file mode 100644 index 00000000..6c6a192a --- /dev/null +++ b/b/Boost/Boost-1.63.0-intel-2016a.eb @@ -0,0 +1,23 @@ +name = 'Boost' +version = '1.63.0' + +homepage = 'http://www.boost.org/' +description = """Boost provides free peer-reviewed portable C++ source libraries.""" + +toolchain = {'name': 'intel', 'version': '2016a'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = [SOURCEFORGE_SOURCE] +sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))] + +dependencies = [ + ('bzip2', '1.0.6', '', 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-2.2.2-intel-2016a.eb b/l/libxc/libxc-2.2.2-intel-2016a.eb new file mode 100644 index 00000000..7d3b7993 --- /dev/null +++ b/l/libxc/libxc-2.2.2-intel-2016a.eb @@ -0,0 +1,34 @@ +# IT4Innovations 2020 + +easyblock = 'ConfigureMake' + +name = 'libxc' +version = '2.2.2' + +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': 'intel', 'version': '2016a'} +toolchainopts = {'opt': True} + +sources = [SOURCE_TAR_GZ] +source_urls = ["http://www.tddft.org/programs/libxc/down.php?file=%(version)s"] + +configopts = 'FC="$F77" FCFLAGS="$FFLAGS" --enable-shared' + +# 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.a', 'lib/libxc.%s' % SHLIB_EXT], + 'dirs': ['include'], +} + +parallel = 1 + +moduleclass = 'chem' diff --git a/p/ParmEd/ParmEd-3.2.0-Py-2.7.eb b/p/ParmEd/ParmEd-3.2.0-Py-2.7.eb new file mode 100644 index 00000000..a7929a6d --- /dev/null +++ b/p/ParmEd/ParmEd-3.2.0-Py-2.7.eb @@ -0,0 +1,24 @@ +# IT4Innovations 2020 + +easyblock = "PythonPackage" +name = 'ParmEd' +version = '3.2.0' + +homepage = 'https://github.com/benjaminp/six' +description = 'Python 2 and 3 local_compatibility library.' + +toolchain = {'name': 'Py', 'version': '2.7'} + +source_urls = ['https://files.pythonhosted.org/packages/ba/a2/d6a9135efd6b1f7d70b79019a2fb2cd1472fceed979e66deaba64e2b641c/'] +sources = ['%(name)s-%(version)s.tar.gz'] + +dependencies = [ + ('numpy', '1.16.3'), +] + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python2.7/site-packages'], +} + +moduleclass = 'python'