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38 lines
977 B
Plaintext
38 lines
977 B
Plaintext
name = 'GROMACS'
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version = '5.0.4'
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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': '2015g'}
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toolchainopts = {'openmp': True, 'usempi': True}
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patches = ['gromacs-%s-plumed-2.1.3-mpi.patch' % version]
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source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/']
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sources = [SOURCELOWER_TAR_GZ]
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builddependencies = [
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('CMake', '3.3.1'), # We are using system CMake
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('libxml2', '2.9.2'),
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('almost', '2.1.0'),
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('libmatheval', '1.1.8')
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]
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configopts = ' -DGMX_GPU=OFF -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2_256 '
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dependencies = [
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('Boost', '1.58.0', '-Python-2.7.9'),
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('almost', '2.1.0'),
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('libmatheval', '1.1.8'),
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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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