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new file: g/GROMACS/GROMACS-2016.5-intel-2017b-serial.eb new file: o/OPARI2/OPARI2-2.0.2.eb new file: o/OTF2/OTF2-2.1.eb new file: s/Score-P/Score-P-3.1-intel-2017a.eb new file: s/scikit-image/.scikit-image-0.13.1-Py-3.6.eb.swp modified: s/scikit-learn/scikit-learn-0.19.1-Py-3.6.eb
32 lines
864 B
Plaintext
32 lines
864 B
Plaintext
name = 'GROMACS'
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version = '2016.5'
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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': 'intel', 'version': '2017b'}
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toolchainopts = {'openmp': True, 'usempi': True}
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source_urls = ['http://ftp.gromacs.org/pub/gromacs/']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['f41807e5b2911ccb547a3fd11f105d47']
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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', '3.9.1', '', True),
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]
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dependencies = [
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('Boost', '1.66.0', '-serial'),
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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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