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new file: g/gperftools/gperftools-2.8-GCCcore-9.3.0.eb modified: l/LAMMPS/LAMMPS-20200505-intel-2020a.eb modified: n/netCDF/netCDF-4.7.3-intel-2020a.eb new file: p/pytest/pytest-6.0.1-intel-2020a-Python-3.8.2.eb deleted: c/CGAL/CGAL-4.11.1-intel-2020a.eb deleted: p/pytest/pytest-6.0.1-Python-3.8.2.eb
54 lines
1.5 KiB
Plaintext
54 lines
1.5 KiB
Plaintext
# IT4Innovations 2020
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easyblock = 'CmdCp'
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name = 'LAMMPS'
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version = '20200505'
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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': 'intel', 'version': '2020a'}
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source_urls = ['https://github.com/lammps/lammps/archive']
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sources = ['patch_5May2020.tar.gz']
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dependencies = [
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('tbb', '2020.1'),
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('gperftools', '2.8'),
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]
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builddependencies = [
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('CMake', '3.16.4'),
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]
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# deprecated MEAM, REAX
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local_commands = "cd src && "
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local_commands += "make yes-kokkos && make yes-user-meamc && "
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local_commands += "make yes-user-phonon && make yes-misc && "
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local_commands += "make yes-kspace && make yes-manybody && make yes-molecule && "
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local_commands += "make yes-qeq && make yes-rigid && make yes-user-misc && "
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local_commands += "make yes-user-reaxc && make yes-user-omp && "
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local_commands += "make yes-spin && make yes-user-diffraction && "
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local_commands += "make -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps"
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cmds_map = [('.*', local_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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