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new file: a/Amber/Amber-20-foss-2020b.eb new file: a/Amber/Amber-20.11-foss-2020b-AmberTools-21.3.eb new file: l/LAMMPS/LAMMPS-20201029-intel-2020a.eb modified: o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb new file: p/phono3py/phono3py-2.0.0-conda.eb new file: p/phonopy/phonopy-2.11.0-conda.eb deleted: a/AOCC/AOCC-2.1.0-GCCcore-10.2.0.eb deleted: p/phonopy/phonopy-2.11.0-intel-2020a-Python-3.8.2.eb
53 lines
1.5 KiB
Plaintext
53 lines
1.5 KiB
Plaintext
# IT4Innovations 2021
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easyblock = 'CmdCp'
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name = 'LAMMPS'
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version = '20201029'
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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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toolchain = {'name': 'intel', 'version': '2020a'}
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source_urls = ['https://github.com/lammps/lammps/archive/refs/tags/']
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sources = ['stable_29Oct2020.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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