diff --git a/p/PGI/PGI-19.4-GCC-8.3.0-2.32-CUDA.eb b/p/PGI/PGI-19.4-GCC-8.3.0-2.32-CUDA.eb index 130a39e3..06229b6f 100644 --- a/p/PGI/PGI-19.4-GCC-8.3.0-2.32-CUDA.eb +++ b/p/PGI/PGI-19.4-GCC-8.3.0-2.32-CUDA.eb @@ -18,8 +18,8 @@ versionsuffix = '-GCC-%s-%s-CUDA' % (local_local_gccver, local_local_local_binut dependencies = [ ('GCCcore', local_local_gccver), ('binutils', local_local_local_binutilsver, '', ('GCCcore', local_local_gccver)), - ('numactl', '2.0.12', '', ('GCCcore', local_local_gccver)), - ('CUDA', '10.0.130'), +# ('numactl', '2.0.12', '', ('GCCcore', local_local_gccver)), +# ('CUDA', '10.0.130'), ] install_nvidia = 'true' @@ -36,9 +36,6 @@ modextrapaths = { 'CPATH': 'linux86-64-llvm/2019/mpi/openmpi-3.1.3/include', 'MANPATH': 'linux86-64-llvm/2019/mpi/openmpi-3.1.3/share/man', 'PKG_CONFIG_PATH': 'linux86-64-llvm/2019/mpi/openmpi-3.1.3/lib/pkgconfig', - 'OMPI_MCA_btl_openib_if_include': 'mlx5_0', # BARBORA - 'OMPI_MCA_btl_tcp_if_include': '10.33.4.0/24', # BARBORA - 'OMPI_MCA_orte_base_help_aggregate': '0', } moduleclass = 'compiler' diff --git a/p/phono3py/phono3py-1.19.1-conda.eb b/p/phono3py/phono3py-1.19.1-conda.eb new file mode 100644 index 00000000..42ade5e4 --- /dev/null +++ b/p/phono3py/phono3py-1.19.1-conda.eb @@ -0,0 +1,27 @@ +# IT4Innovations 2020 +# LK + +easyblock = "Conda" + +name = 'phono3py' +version = '1.19.1' +versionsuffix = '-conda' + +homepage = 'http://phonopy.sourceforge.net/phono3py/index.html' +description = """This software calculates phonon-phonon interaction related properties""" + +toolchain = SYSTEM + +dependencies = [ + ('Anaconda3', '2019.10'), +] + +requirements = "%(namelower)s=%(version)s python=3.7" +channels = ['atztogo'] + +sanity_check_paths = { + 'files': ['bin/phono3py', 'bin/phonopy'], + 'dirs': ['bin', 'lib'] +} + +moduleclass = 'phys' diff --git a/p/phono3py/phono3py-1.19.1-intel-2020a-Py-3.7 b/p/phono3py/phono3py-1.19.1-intel-2020a-Py-3.7 new file mode 100644 index 00000000..ae187937 --- /dev/null +++ b/p/phono3py/phono3py-1.19.1-intel-2020a-Py-3.7 @@ -0,0 +1,35 @@ +# IT4Innovations 2020 +# LK + +easyblock = "PythonPackage" + +name = 'phono3py' +version = '1.19.1' +versionsuffix = '-Py-3.7' + +homepage = 'http://phonopy.sourceforge.net/phono3py/index.html' +description = """This software calculates phonon-phonon interaction related properties""" + +toolchain = {'name': 'intel', 'version': '2020a'} + +source_urls = ['https://github.com/phonopy/phono3py/archive/'] +sources = ['v%(version)s.tar.gz'] + +# notice the hash hack to override setup.py +prebuildopts = 'python setup.py build #' +# another hack +preinstallopts = 'python setup.py install --prefix=%(installdir)s #' +skipsteps = ['test'] +options = {'modulename': 'phonopy'} + +dependencies = [ + ('Py', '3.7', '', True), + ('OpenBLAS', '0.2.20', '', ('GCC', '8.3.0-2.32')), + ('numpy', '1.18.1', versionsuffix, True), +# ('h5py', '2.10.0'), + ('matplotlib', '3.1.0', versionsuffix, True), + ('PyYAML', '5.3.1', versionsuffix, True), + ('phonopy', '2.6.1', versionsuffix,), +] + +moduleclass = 'phys'