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new file: e/Embree/Embree-3.2.0-intel-2017a.eb new file: f/freeglut/freeglut-3.0.0-intel-2017a-Mesa-18.1.3.eb new file: l/LAMMPS/LAMMPS-22Jun2018-foss-2017a.eb new file: l/LAMMPS/LAMMPS-22Jun2018-foss-2017a.patch new file: l/LLVM/LLVM-6.0.0-Py-2.7.eb new file: l/LLVM/LLVM-6.0.1-GCC-6.3.0-2.27.eb new file: m/Mesa/Mesa-18.1.3-intel-2017a.eb new file: o/OSPRay/OSPRay-1.6.1-intel-2017a.eb new file: o/OpenFOAM/OpenFOAM-5.0-intel-2017a.eb new file: p/ParaView/ParaView-5.4.1-Qt.patch new file: p/ParaView/ParaView-5.4.1-intel-2017a-mpi.eb new file: p/ParaView/ParaView-5.5.2-intel-2017.patch new file: p/ParaView/ParaView-5.5.2-intel-2017a-mpi-OSPRay.eb new file: s/SCOTCH/SCOTCH-6.0.5a-intel-2017a.eb deleted: l/LLVM/LLVM-6.0.0-GCC-6.3.0-2.27.eb Former-commit-id: a61c77eba93686847c3adfbc5a1df86bbb15366f
55 lines
1.5 KiB
Plaintext
55 lines
1.5 KiB
Plaintext
# IT4Innovations 2018
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easyblock = 'CmdCp'
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name = 'LAMMPS'
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version = '22Jun2018'
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homepage = 'http://lammps.sandia.gov'
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description = """LAMMPS is a classical molecular dynamics code,
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and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.
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Has potentials for solid-state materials (metals, semiconductors) and soft
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matter (biomolecules, polymers) and coarse-grained or mesoscopic systems.
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It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic,
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meso, or continuum scale.
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"""
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toolchain = {'name': 'foss', 'version': '2017a'}
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source_urls = ['https://github.com/lammps/lammps/archive']
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sources = ['patch_17Jan2018.tar.gz']
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patches = [
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'LAMMPS-22Jun2018-foss-2017a.patch',
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]
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dependencies = [
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('tbb', '2017.6.196', '', True),
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]
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builddependencies = [
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('Py', '2.7', '', True),
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('CMake', '3.5.2', '', True)
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]
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commands = "cd src && make yes-kokkos && "
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commands += "make yes-user-phonon && make yes-misc && "
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commands += "make lib-reax args='-m mpi' && make yes-reax && "
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commands += "make yes-kspace && make yes-manybody && make yes-molecule && "
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commands += "make yes-qeq && make yes-rigid && make yes-user-misc && "
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commands += "make yes-user-reaxc && make yes-user-omp && "
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commands += "make -j 16 omp && mv lmp_omp lammps"
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cmds_map = [('.*', commands)]
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files_to_copy = [
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(['src/lammps'], 'bin'),
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]
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sanity_check_paths = {
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'files': ['bin/lammps'],
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'dirs': [''],
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}
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moduleclass = 'chem'
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