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36 lines
943 B
Plaintext
36 lines
943 B
Plaintext
# IT4Innovations 2018
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name = 'GROMACS'
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version = '5.1.4'
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versionsuffix = '-hybrid-single-PLUMED'
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homepage = 'http://www.gromacs.org'
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description = """GROMACS is a versatile package to perform molecular dynamics,
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i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
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toolchain = {'name': 'foss', 'version': '2016a'}
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toolchainopts = {'openmp': True, 'usempi': True}
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source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/']
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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'
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builddependencies = [
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('CMake', '3.5.2'),
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]
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dependencies = [
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('Boost', '1.61.0', '-serial'),
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('PLUMED', '2.3.0')
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]
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sanity_check_paths = {
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'files': ['bin/gmx_mpi'],
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'dirs': [''],
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}
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moduleclass = 'bio'
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