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modified: archive/g/GROMACS/GROMACS-5.1.2-foss-2016a-hybrid-single-CUDA-7.5-PLUMED-2.3b.eb modified: archive/g/GROMACS/GROMACS-5.1.2-intel-2015b-hybrid-single-CUDA-7.5-PLUMED-2.2.1.eb modified: archive/g/GROMACS/GROMACS-5.1.2-intel-2015b-hybrid-single-cuda.eb modified: archive/g/GROMACS/GROMACS-5.1.2-intel-2016a-hybrid-single-cuda.eb modified: archive/p/PLUMED/PLUMED-2.3.0-foss-2016a.eb modified: e/EasyBuild/EasyBuild-4.1.0.eb modified: g/GROMACS/GROMACS-5.1.4-foss-2017a-hybrid-single-PLUMED.eb modified: l/libmatheval/libmatheval-1.1.8-foss-2017a.eb new file: o/OVITO/OVITO-3.0.0.628.eb new file: o/OVITO/OVITO-3.0.0.794-basic.eb modified: o/OpenMPI/OpenMPI-2.0.1-iccifort-2017.1.132-GCC-5.4.0-2.26.eb modified: o/OpenMPI/OpenMPI-2.0.1.eb modified: p/PSBLAS/PSBLAS-ext-1.0-4.eb modified: p/Py/Py-2.7.old.eb modified: p/pscom/pscom-5.0.48-1.eb modified: s/spGPU/spGPU-master.eb deleted: o/OVITO/OVITO-3.0.0.eb
39 lines
1.0 KiB
Plaintext
39 lines
1.0 KiB
Plaintext
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': '2017a'}
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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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#patches = ['gromacs-%s-plumed-2.3.0-mpi.patch' % version]
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builddependencies = [
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('CMake', '3.7.2', '', True), # We are using system CMake
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('libxml2', '2.9.2', '', True),
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]
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preconfigopts = 'plumed patch -p -e gromacs-5.1.4 --shared &&'
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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', '1.61.0', '-serial'),
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('almost', '2.1.0', '', ('foss', '2016a')),
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('libmatheval', '1.1.11'),
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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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