diff --git a/g/glibc/glibc-2.17.eb b/g/glibc/glibc-2.17.eb new file mode 100644 index 00000000..7f30f1fb --- /dev/null +++ b/g/glibc/glibc-2.17.eb @@ -0,0 +1,28 @@ +# IT4Innovations 2018 + +easyblock = 'ConfigureMake' + +name = 'glibc' +version = '2.17' + +homepage = 'https://www.gnu.org/software/libc/' +description = """The Glibc package contains the main C library. This library provides the basic routines for allocating memory, searching directories, opening and closing files, reading and writing files, string handling, pattern matching, arithmetic, and so on.""" + +toolchain = {'name': 'dummy', 'version': ''} + +sources = ['%(name)s-%(version)s.tar.gz'] +source_urls = ['http://ftp.gnu.org/gnu/glibc/'] + +preconfigopts = 'mkdir build && ' +preconfigopts += 'cd build && ' +configure_cmd_prefix = '.' +configopts = '--enable-kernel=2.6.32 --enable-obsolete-rpc --enable-stack-protector=strong' +prebuildopts = 'cd build && ' +preinstallopts= 'cd build && ' + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib'], +} + +moduleclass = 'lib' diff --git a/l/LAMMPS/LAMMPS-16Mar2018-intel-2017a.eb b/l/LAMMPS/LAMMPS-16Mar2018-intel-2017a.eb new file mode 100644 index 00000000..9d32f8b3 --- /dev/null +++ b/l/LAMMPS/LAMMPS-16Mar2018-intel-2017a.eb @@ -0,0 +1,50 @@ +# IT4Innovations 2017 + +easyblock = 'CmdCp' + +name = 'LAMMPS' +version = '16Mar2018' + +homepage = 'http://lammps.sandia.gov' +description = """LAMMPS is a classical molecular dynamics code, +and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. +Has potentials for solid-state materials (metals, semiconductors) and soft +matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. +It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, +meso, or continuum scale. +""" + +toolchain = {'name': 'intel', 'version': '2017a'} + +source_urls = ['https://github.com/lammps/lammps/archive'] +sources = ['stable_16Mar2018.tar.gz'] + +dependencies = [ + ('tbb', '2017.6.196', '', True), +] + +builddependencies = [ + ('Python', '2.7.13', '-base', True), + ('CMake', '3.5.2', '', True) +] + +commands = "cd src && make yes-kokkos && " +commands += "make yes-user-phonon && make yes-misc && " +commands += "make lib-reax args='-m ifort' && make yes-reax && " +commands += "make yes-kspace && make yes-manybody && make yes-molecule && " +commands += "make yes-qeq && make yes-rigid && make yes-user-misc && " +commands += "make yes-user-reaxc && make yes-user-omp && " +commands += "make -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps" + +cmds_map = [('.*', commands)] + +files_to_copy = [ + (['src/lammps'], 'bin'), +] + +sanity_check_paths = { + 'files': ['bin/lammps'], + 'dirs': [''], +} + +moduleclass = 'chem' diff --git a/l/LAMMPS/LAMMPS-22Jun2018-intel-2017a.eb b/l/LAMMPS/LAMMPS-22Jun2018-intel-2017a.eb new file mode 100644 index 00000000..6b078d64 --- /dev/null +++ b/l/LAMMPS/LAMMPS-22Jun2018-intel-2017a.eb @@ -0,0 +1,50 @@ +# IT4Innovations 2017 + +easyblock = 'CmdCp' + +name = 'LAMMPS' +version = '22Jun2018' + +homepage = 'http://lammps.sandia.gov' +description = """LAMMPS is a classical molecular dynamics code, +and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. +Has potentials for solid-state materials (metals, semiconductors) and soft +matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. +It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, +meso, or continuum scale. +""" + +toolchain = {'name': 'intel', 'version': '2017a'} + +source_urls = ['https://github.com/lammps/lammps/archive'] +sources = ['patch_22Jun2018.tar.gz'] + +dependencies = [ + ('tbb', '2017.6.196', '', True), +] + +builddependencies = [ + ('Python', '2.7.13', '-base', True), + ('CMake', '3.5.2', '', True), +] + +commands = "cd src && make yes-kokkos && " +commands += "make yes-user-phonon && make yes-misc && " +commands += "make lib-reax args='-m ifort' && make yes-reax && " +commands += "make yes-kspace && make yes-manybody && make yes-molecule && " +commands += "make yes-qeq && make yes-rigid && make yes-user-misc && " +commands += "make yes-user-reaxc && make yes-user-omp && " +commands += "make -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps" + +cmds_map = [('.*', commands)] + +files_to_copy = [ + (['src/lammps'], 'bin'), +] + +sanity_check_paths = { + 'files': ['bin/lammps'], + 'dirs': [''], +} + +moduleclass = 'chem'