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new file: b/binutils/binutils-2.25-GCCcore-4.9.3.eb new file: b/binutils/binutils-2.25.eb new file: b/byacc/byacc-20120526.eb modified: f/FFTW/FFTW-3.3.5-gompi-2016a.eb modified: f/flex/flex-2.5.39.eb new file: f/foss/foss-2016a.eb modified: g/GCCcore/GCCcore-4.9.3.eb modified: g/GCCcore/GCCcore-5.4.0.eb modified: g/GCCcore/GCCcore-8.1.0.eb modified: g/GROMACS/GROMACS-5.1.4-foss-2016a-hybrid-single-PLUMED.eb new file: g/gompi/gompi-2016a.eb new file: h/hwloc/hwloc-1.11.7-GCC-4.9.3-2.25.eb new file: i/icc/icc-2018.1.163-GCC-6.3.0-2.27.eb new file: i/iccifort/iccifort-2018.1.163-GCC-6.3.0-2.27.eb new file: i/ifort/ifort-2018.1.163-GCC-6.3.0-2.27.eb modified: i/iimpi/iimpi-2018a.eb new file: i/impi/impi-2018.1.163-iccifort-2018.1.163-GCC-6.3.0-2.27.eb modified: i/intel/intel-2018a.eb modified: l/libarchive/libarchive-3.3.2.eb new file: l/libmatheval/libmatheval-1.1.8.eb new file: n/numactl/numactl-2.0.11-GCC-4.9.3-2.25.eb modified: n/numactl/numactl-2.0.11-GCC-6.3.0-2.27.eb modified: o/ORCA/ORCA-4.0.1.2.eb modified: o/OpenMPI/OpenMPI-1.10.2-GCC-4.9.3-2.25.eb new file: o/OpenMPI/OpenMPI-1.10.7-GCC-4.9.3-2.25.eb modified: o/OpenMPI/OpenMPI-2.0.1-iccifort-2017.1.132-GCC-6.3.0-2.27.eb deleted: i/icc/icc-2018.1.163-GCC-6.4.0-2.28.eb deleted: i/iccifort/iccifort-2018.1.163-GCC-6.4.0-2.28.eb deleted: i/ifort/ifort-2018.1.163-GCC-6.4.0-2.28.eb deleted: i/impi/impi-2018.1.163-iccifort-2018.1.163-GCC-6.4.0-2.28.eb
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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