diff --git a/p/phono3py/phono3py-1.11.13.35-intel-2017a-Python-2.7.13.eb b/p/phono3py/phono3py-1.11.13.35-intel-2017a-Python-2.7.13.eb new file mode 100644 index 00000000..0dbf6544 --- /dev/null +++ b/p/phono3py/phono3py-1.11.13.35-intel-2017a-Python-2.7.13.eb @@ -0,0 +1,30 @@ +easyblock = "PythonPackage" + +name = 'phono3py' +version = '1.11.13.35' + +homepage = 'http://phonopy.sourceforge.net/phono3py/index.html' +description = """This software calculates phonon-phonon interaction related properties""" + +toolchain = {'name': 'intel', 'version': '2017a'} + +sources = [SOURCELOWER_TAR_GZ] +source_urls = ['http://sourceforge.net/projects/phonopy/files/phono3py/'] + +prebuildopts = 'python setup.py build #' # notice the hash hack to override setup.py +preinstallopts = 'python setup.py install --prefix=%(installdir)s #' # another hack +skipsteps = ['test'] +options = {'modulename': 'phonopy'} + +python = "Python" +pythonversion = '2.7.13' +pythonshortversion = ".".join(pythonversion.split(".")[:-1]) + +versionsuffix = "-%s-%s" % (python, pythonversion) + +dependencies = [ + (python, pythonversion, '', True), + ('OpenBLAS', '0.2.19', '-GCC-6.3.0-2.27-LAPACK-3.7.0', True), +] + +moduleclass = 'phys' diff --git a/p/phono3py/setup.patch b/p/phono3py/setup.patch new file mode 100644 index 00000000..94026132 --- /dev/null +++ b/p/phono3py/setup.patch @@ -0,0 +1,14 @@ +--- setup.py.orig 2017-07-17 03:12:24.000000000 +0200 ++++ setup.py 2017-07-17 07:29:02.304617708 +0200 +@@ -138,7 +138,10 @@ + # For conda: Try dynamic + # link library of openblas % conda install numpy scipy h5py pyyaml + # matplotlib openblas +- extra_link_args_lapacke += ['-lopenblas'] ++ ++ # This is when lapacke is installed on system ++ include_dirs += ['/apps/all/LAPACKE/3.5.0-LAPACK-3.5.0/include'] ++ extra_link_args_lapacke = ['/apps/all/LAPACKE/3.5.0-LAPACK-3.5.0/lib/liblapacke.a', '/apps/all/LAPACKE/3.5.0-LAPACK-3.5.0/lib/liblapack.so.3', '/apps/all/PGI/15.7/linux86-64/15.7/lib/libblas.a'] + include_dirs_lapacke += [] + library_dirs_lapacke += [] + if use_setuptools: diff --git a/t/Trilinos/Trilinos-12.10.1-intel-2017a-Python-2.7.11-test.eb b/t/Trilinos/Trilinos-12.10.1-intel-2017a-Python-2.7.11-test.eb new file mode 100644 index 00000000..d25b025c --- /dev/null +++ b/t/Trilinos/Trilinos-12.10.1-intel-2017a-Python-2.7.11-test.eb @@ -0,0 +1,43 @@ +# IT4Innovations 2017 + +name = 'Trilinos' +version = '12.10.1' +versionsuffix = '-Python-2.7.11-test' + +homepage = 'http://trilinos.sandia.gov/' +description = """The Trilinos Project is an effort to develop algorithms and enabling technologies + within an object-oriented software framework for the solution of large-scale, complex multi-physics + engineering and scientific problems. A unique design feature of Trilinos is its focus on packages.""" + +toolchain = {'name': 'intel', 'version': '2017a'} +toolchainopts = {'usempi': True, 'pic': True, 'strict': True} + +source_urls = ['http://trilinos.csbsju.edu/download/files/'] +sources = ['%(namelower)s-%(version)s-Source.tar.gz'] + +patches = ['Trilinos-12.10.1-muelu.patch'] + +builddependencies = [ + ('CMake', '3.5.2', '', True), +] + +dependencies = [ + ('Boost', '1.63.0', '-Python-2.7.11'), + ('SCOTCH', '6.0.4'), + ('SuiteSparse', '4.5.3', '-ParMETIS-4.0.3'), + ('ParMETIS', '4.0.3'), + ('netCDF', '4.4.1.1'), + ('MATIO', '1.5.2'), + ('GLM', '0.9.7.2'), +] + +# STK Classic is deprecated/broken, STKDoc_tests needs to be disabled too because of it +# see https://trilinos.org/oldsite/release_notes-11.10.html and https://github.com/trilinos/Trilinos/issues/19 +#skip_exts = ['STKClassic', 'STKDoc_tests'] + +prebuildopts = 'for NAME in `find -name link.txt`; do cp $NAME $NAME.old; sed -e "s/libcholmod.a/libcholmod.a -lmetis -lcamd -lccolamd/g" $NAME.old | tee $NAME; done &&' + +# too parallel is too slow, and may cause build/tests to fail +#maxparallel = 16 + +moduleclass = 'numlib' diff --git a/t/Trilinos/Trilinos-12.10.1-muelu.patch b/t/Trilinos/Trilinos-12.10.1-muelu.patch new file mode 100644 index 00000000..59f1b425 --- /dev/null +++ b/t/Trilinos/Trilinos-12.10.1-muelu.patch @@ -0,0 +1,11 @@ +--- packages/muelu/test/simple1D/simple1D-UncoupledAggregation.cpp.orig 2017-07-17 07:19:38.387435241 +0200 ++++ packages/muelu/test/simple1D/simple1D-UncoupledAggregation.cpp 2017-07-17 07:20:53.785651190 +0200 +@@ -271,7 +271,7 @@ + typedef Kokkos::Compat::KokkosOpenMPWrapperNode Node; + + # ifndef HAVE_MUELU_EXPLICIT_INSTANTIATION +- return main_(clp, argc, argv); ++ return main_(clp, lib, argc, argv); + # else + # if defined(HAVE_TPETRA_INST_DOUBLE) && defined(HAVE_TPETRA_INST_OPENMP) && defined(HAVE_TPETRA_INST_INT_INT) + return main_ (clp, lib, argc, argv);