diff --git a/m/MUMPS/MUMPS-5.3.1-intel-2018a-parmetis.eb b/m/MUMPS/MUMPS-5.3.1-intel-2018a-parmetis.eb new file mode 100644 index 00000000..4a8ea7ff --- /dev/null +++ b/m/MUMPS/MUMPS-5.3.1-intel-2018a-parmetis.eb @@ -0,0 +1,24 @@ +# IT4Innovations 2020 + +name = 'MUMPS' +version = '5.3.1' +versionsuffix = '-parmetis' + +homepage = 'http://graal.ens-lyon.fr/MUMPS/' +description = "A parallel sparse direct solver" + +toolchain = {'name': 'intel', 'version': '2018a'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = ['http://mumps.enseeiht.fr/'] +sources = ['%(name)s_%(version)s.tar.gz'] + +dependencies = [ + ('SCOTCH', '6.0.6'), + ('ParMETIS', '4.0.3'), +] + +parallel = 1 +buildopts = 'all' + +moduleclass = 'math' diff --git a/m/MUMPS/MUMPS-5.3.1-intel-2020a-parmetis.eb b/m/MUMPS/MUMPS-5.3.1-intel-2020a-parmetis.eb new file mode 100644 index 00000000..b18b1266 --- /dev/null +++ b/m/MUMPS/MUMPS-5.3.1-intel-2020a-parmetis.eb @@ -0,0 +1,24 @@ +# IT4Innovations 2020 + +name = 'MUMPS' +version = '5.3.1' +versionsuffix = '-parmetis' + +homepage = 'http://graal.ens-lyon.fr/MUMPS/' +description = "A parallel sparse direct solver" + +toolchain = {'name': 'intel', 'version': '2020a'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = ['http://mumps.enseeiht.fr/'] +sources = ['%(name)s_%(version)s.tar.gz'] + +dependencies = [ + ('SCOTCH', '6.0.9'), + ('ParMETIS', '4.0.3'), +] + +parallel = 1 +buildopts = 'all' + +moduleclass = 'math' diff --git a/o/OVITO/OVITO-3.0.0.eb b/o/OVITO/OVITO-3.0.0.eb new file mode 100644 index 00000000..fe1e5df1 --- /dev/null +++ b/o/OVITO/OVITO-3.0.0.eb @@ -0,0 +1,26 @@ +# JH 2020 + +easyblock = 'Tarball' + +name = 'OVITO' +version = '3.0.0' + +homepage = 'https://www.ovito.org/' +description = """OVITO is a scientific visualization and analysis software for atomistic and particle simulation data.""" + +toolchain = SYSTEM + +# download from https://www.ovito.org/linux-downloads/: +sources = ['ovito-basic-3.0.0-dev794-x86_64.tar.xz'] + +#postinstallcmds = [ +# "cp -a %(builddir)s/Kent_tools/blat/{blat,gfClient,gfServer} %(installdir)s/bin", +# "cp -a %(builddir)s/Kent_tools/blat/FOOTER.txt %(installdir)s/bin/FOOTER_blat.txt", +#] + +sanity_check_paths = { + 'files': ['bin/ovito'], + 'dirs': [], +} + +moduleclass = 'vis' diff --git a/p/ParMETIS/ParMETIS-4.0.3-intel-2018a.eb b/p/ParMETIS/ParMETIS-4.0.3-intel-2018a.eb new file mode 100644 index 00000000..ffa24797 --- /dev/null +++ b/p/ParMETIS/ParMETIS-4.0.3-intel-2018a.eb @@ -0,0 +1,24 @@ +# IT4Innovations 2020 + +name = 'ParMETIS' +version = '4.0.3' + +homepage = 'http://glaros.dtc.umn.edu/gkhome/metis/parmetis/overview' +description = """ParMETIS is an MPI-based parallel library that implements a variety of algorithms for partitioning unstructured graphs, + meshes, and for local_computing fill-reducing orderings of sparse matrices. ParMETIS extends the functionality provided by METIS and includes + routines that are especially suited for parallel AMR local_computations and large scale numerical simulations. The algorithms implemented in + ParMETIS are based on the parallel multilevel k-way graph-partitioning, adaptive repartitioning, and parallel multi-constrained partitioning + schemes.""" + +toolchain = {'name': 'intel', 'version': '2018a'} +toolchainopts = {'usempi': True, 'pic': True} + +source_urls = [ + 'http://glaros.dtc.umn.edu/gkhome/fetch/sw/parmetis', + 'http://glaros.dtc.umn.edu/gkhome/fetch/sw/parmetis/OLD', +] +sources = [SOURCELOWER_TAR_GZ] + +builddependencies = [('CMake', '3.16.2', '', True)] + +moduleclass = 'math' diff --git a/p/ParMETIS/ParMETIS-4.0.3-intel-2020a.eb b/p/ParMETIS/ParMETIS-4.0.3-intel-2020a.eb new file mode 100644 index 00000000..c50184a9 --- /dev/null +++ b/p/ParMETIS/ParMETIS-4.0.3-intel-2020a.eb @@ -0,0 +1,24 @@ +# IT4Innovations 2020 + +name = 'ParMETIS' +version = '4.0.3' + +homepage = 'http://glaros.dtc.umn.edu/gkhome/metis/parmetis/overview' +description = """ParMETIS is an MPI-based parallel library that implements a variety of algorithms for partitioning unstructured graphs, + meshes, and for local_computing fill-reducing orderings of sparse matrices. ParMETIS extends the functionality provided by METIS and includes + routines that are especially suited for parallel AMR local_computations and large scale numerical simulations. The algorithms implemented in + ParMETIS are based on the parallel multilevel k-way graph-partitioning, adaptive repartitioning, and parallel multi-constrained partitioning + schemes.""" + +toolchain = {'name': 'intel', 'version': '2020a'} +toolchainopts = {'usempi': True, 'pic': True} + +source_urls = [ + 'http://glaros.dtc.umn.edu/gkhome/fetch/sw/parmetis', + 'http://glaros.dtc.umn.edu/gkhome/fetch/sw/parmetis/OLD', +] +sources = [SOURCELOWER_TAR_GZ] + +builddependencies = [('CMake', '3.16.2', '', True)] + +moduleclass = 'math' diff --git a/s/Scalasca/Scalasca-2.5-intel-2020a.eb b/s/Scalasca/Scalasca-2.5-intel-2020a.eb new file mode 100644 index 00000000..c5ce93fc --- /dev/null +++ b/s/Scalasca/Scalasca-2.5-intel-2020a.eb @@ -0,0 +1,35 @@ +# IT4Innovations 2019 + +easyblock = 'EB_Score_minus_P' + +name = 'Scalasca' +version = '2.5' + +homepage = 'http://www.scalasca.org/' +description = """Scalasca is a software tool that supports the performance optimization of + parallel programs by measuring and analyzing their runtime behavior. The analysis identifies + potential performance bottlenecks -- in particular those concerning communication and + synchronization -- and offers guidance in exploring their causes.""" + +toolchain = {'name': 'intel', 'version': '2020a'} + +sources = [SOURCELOWER_TAR_GZ] +source_urls = [ + 'http://apps.fz-juelich.de/scalasca/releases/scalasca/%(version_major_minor)s/dist'] + +dependencies = [ + ('Score-P', '6.0'), +] + +sanity_check_paths = { + 'files': [ + "bin/scalasca", + ("lib/libpearl.replay.a", + "lib64/libpearl.replay.a")], + 'dirs': [], +} + +# Ensure that local metric documentation is found by Cube GUI +modextrapaths = {'CUBE_DOCPATH': 'share/doc/scalasca/patterns'} + +moduleclass = 'perf'