diff --git a/c/ChronusQ/ChronusQ-20180802-foss-2017a.eb b/c/ChronusQ/ChronusQ-20180802-foss-2017a.eb new file mode 100644 index 00000000..71b85d65 --- /dev/null +++ b/c/ChronusQ/ChronusQ-20180802-foss-2017a.eb @@ -0,0 +1,44 @@ +# IT4Innovations 2018 + +easyblock = 'CMakeMake' + +name = 'ChronusQ' +version = '20180802' + +homepage = 'https://github.com/liresearchgroup/chronusq_public' +description = """ChronusQ is a high-performance computational chemistry software package + with a strong emphasis on explicitly time-dependent and post-SCF quantum mechanical methods.""" + +toolchain = {'name': 'foss', 'version': '2017a'} +toolchainopts = {'usempi': True} + +source_urls = ['https://github.com/liresearchgroup/chronusq_public/archive/'] +sources = ['d32ed9493bc53da4e6e5122105c221d5f4dc8b93.zip'] + +dependencies = [ + ('HDF5', '1.10.1'), + ('Boost', '1.66.0', '-Py-2.7'), + ('Eigen', '3.3.3', '', True), + ('mkl', '2017.4.239', '', True), +] + +builddependencies = [ + ('CMake', '3.9.0', '', True), +] + +maxparallel = 1 + +prebuildopts = 'bin/buildlibint 28 && ' + +configopts = "-DEIGEN3_ROOT=$EBROOTEIGEN " +configopts += "-DBOOST_ROOT=$EBROOTBOOST " +configopts += "-DBOOST_ROOT=$EBROOTHDF5 " +configopts += "-DOPENBLAS_TARGET=HASWELL " +#configopts += "-DCQ_ENABLE_MPI=ON " + +sanity_check_paths = { + 'files': [], + 'dirs': ['bin'] +} + +moduleclass = 'chem' diff --git a/s/Singularity/Singularity-2.6.0.eb b/s/Singularity/Singularity-2.6.0.eb new file mode 100644 index 00000000..0f3583dc --- /dev/null +++ b/s/Singularity/Singularity-2.6.0.eb @@ -0,0 +1,30 @@ +# IT4Innovations 2018 + +easyblock = 'ConfigureMake' + +name = 'Singularity' +version = '2.6.0' + +homepage = 'http://singularity.lbl.gov/' +description = """Singularity is a container platform focused on supporting \"Mobility of Compute\"""" + +toolchain = {'name': 'dummy', 'version': ''} + +source_urls = [ + 'https://github.com/singularityware/singularity/releases/download/%(version)s'] +sources = [SOURCELOWER_TAR_GZ] + +dependencies = [ + ('squashfs-tools', '4.3'), + ('libarchive', '3.3.2'), +] + +configopts = "--with-mksquashfs=$EBROOTSQUASHFSMINTOOLS/bin/mksquashfs " + +builddependencies = [('Autotools', '20150215')] + +preconfigopts = './autogen.sh && ' + +# modluafooter = 'add_property("state","experimental")' + +moduleclass = 'tools'