GROMACS-5.1.4-foss-2016a-hybrid-single-PLUMED.eb 943 Bytes
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# IT4Innovations 2018

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name = 'GROMACS'
version = '5.1.4'
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versionsuffix = '-hybrid-single-PLUMED'
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homepage = 'http://www.gromacs.org'
description = """GROMACS is a versatile package to perform molecular dynamics,
 i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""

toolchain = {'name': 'foss', 'version': '2016a'}
toolchainopts = {'openmp': True, 'usempi': True}

source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/']
sources = [SOURCELOWER_TAR_GZ]

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preconfigopts = 'plumed patch -p -e gromacs-5.1.4 &&'
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configopts = ' -DGMX_GPU=OFF  -DBUILD_SHARED_LIBS=OFF  -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=OFF  -DGMX_SIMD=AVX2_256  -DGMX_BUILD_OWN_FFTW=ON  -DGMX_MPI=ON'

builddependencies = [
    ('CMake', '3.5.2'),
]
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dependencies = [
    ('Boost', '1.61.0', '-serial'),
    ('PLUMED', '2.3.0')
]

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sanity_check_paths = {
    'files': ['bin/gmx_mpi'],
    'dirs': [''],
}
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moduleclass = 'bio'