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modified: l/LAMMPS/LAMMPS-2Aug2023_update1-foss-2021b-kokkos.eb new file: l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb new file: l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb modified: m/METIS/METIS-5.1.0-intel-2020a.eb modified: p/PETSc/PETSc-3.12.4-intel-2020a.eb modified: s/SCOTCH/SCOTCH-6.0.9-intel-2020a.eb modified: s/SLEPc/SLEPc-3.13.3-intel-2020a.eb new file: y/Yambo/Yambo-5.2.3-intel-2020a-SLEPc.eb
170 lines
3.9 KiB
Plaintext
170 lines
3.9 KiB
Plaintext
# IT4Innovations
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# LK 2023
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name = 'LAMMPS'
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version = '2Aug2023_update1'
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versionsuffix = '-kokkos'
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homepage = 'https://www.lammps.org'
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description = """LAMMPS is a classical molecular dynamics code, and an acronym
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for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
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potentials for solid-state materials (metals, semiconductors) and soft matter
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(biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be
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used to model atoms or, more generically, as a parallel particle simulator at
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the atomic, meso, or continuum scale. LAMMPS runs on single processors or in
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parallel using message-passing techniques and a spatial-decomposition of the
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simulation domain. The code is designed to be easy to modify or extend with new
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functionality.
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"""
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toolchain = {'name': 'foss', 'version': '2021b'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
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else:
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toolchainopts = {'openmp': True, 'usempi': True, 'pic': True}
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# 'https://github.com/lammps/lammps/archive/'
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source_urls = [GITHUB_LOWER_SOURCE]
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sources = ['stable_%(version)s.tar.gz']
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checksums = ['0e5568485e5ee080412dba44a1b7a93f864f1b5c75121f11d528854269953ed0']
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builddependencies = [
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('CMake', '3.22.1'),
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('pkg-config', '0.29.2'),
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('archspec', '0.1.3'),
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]
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dependencies = [
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('Python', '3.9.6'),
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('libpng', '1.6.37'),
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('libjpeg-turbo', '2.0.6'),
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('netCDF', '4.8.1'),
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('GSL', '2.7'),
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('zlib', '1.2.11'),
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('gzip', '1.10'),
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('cURL', '7.78.0'),
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('HDF5', '1.12.1'),
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('tbb', '2020.3'),
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('PCRE', '8.45'),
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('libxml2', '2.9.10'),
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('FFmpeg', '4.3.2'),
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('Voro++', '0.4.6'),
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('kim-api', '2.3.0'),
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('Eigen', '3.4.0'),
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('PLUMED', '2.7.3'),
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('ScaFaCoS', '1.0.1'),
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('SciPy-bundle', '2021.10'),
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# VTK package is auto-disabled if this dep is not available
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('VTK', '9.1.0'),
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]
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# To use additional custom configuration options, use the 'configopts' easyconfig parameter
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# See docs and lammps easyblock for more information.
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# https://github.com/lammps/lammps/blob/master/cmake/README.md#lammps-configuration-options
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# OpenMP-Kokkos build is default in the current easyblock. One can switch to serial backend of Kokkos,
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# which is claimed to be faster in pure MPI calculations
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# configopts = "-DKokkos_ENABLE_SERIAL=yes "
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# packages auto-enabled by easyblock
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# 'GPU' - if cuda package is present and kokkos is disabled
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# 'KOKKOS' - if kokkos is enabled (by default)
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# include the following extra packages into the build
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general_packages = [
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'ASPHERE',
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'AMOEBA',
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'ATC',
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'AWPMD',
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'BOCS',
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'BODY',
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'BPM',
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'BROWNIAN',
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'CG-DNA',
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'CG-SDK',
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'CLASS2',
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'COLLOID',
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'COLVARS',
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'COMPRESS',
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'CORESHELL',
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'DIELECTRIC',
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'DIFFRACTION',
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'DIPOLE',
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'DPD-BASIC',
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'DPD-MESO',
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'DPD-REACT',
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'DPD-SMOOTH',
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'DRUDE',
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'EFF',
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'ELECTRODE',
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'EXTRA-COMPUTE',
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'EXTRA-DUMP',
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'EXTRA-FIX',
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'EXTRA-MOLECULE',
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'EXTRA-PAIR',
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'FEP',
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'GRANULAR',
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'H5MD',
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'INTERLAYER',
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'KIM',
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'KSPACE',
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'LATBOLTZ',
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'MANIFOLD',
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'MACHDYN',
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'MANYBODY',
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'MC',
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'MEAM',
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'MGPT',
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'MISC',
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'ML-IAP',
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'ML-PACE',
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'ML-RANN',
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'ML-SNAP',
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'MOFFF',
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'MOLECULE',
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'MOLFILE',
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'MPIIO',
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'NETCDF',
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'OPENMP',
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'ORIENT',
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'PERI',
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'PHONON',
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'PLUGIN',
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'PLUMED',
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'POEMS',
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'PTM',
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'PYTHON',
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'QEQ',
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'QTB',
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'REACTION',
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'REAXFF',
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'REPLICA',
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'RIGID',
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'SCAFACOS',
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'SHOCK',
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'SMTBQ',
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'SPH',
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'SPIN',
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'SRD',
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'TALLY',
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'UEF',
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'VORONOI',
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'VTK',
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'YAFF',
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]
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# Excluded packages due to requiring additional (non-trivial) deps
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# - ADIOS
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# - LATTE
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# - MESONT (requires very large files downloaded during build)
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# - ML-HDNNP (requires N2P2)
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# - ML-QUIP
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# - MSCG
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# - QMMM (setup seems complex)
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moduleclass = 'chem'
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