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new file: g/GROMACS/GROMACS-2021-intel-2020b-PLUMED-2.7.2.eb new file: g/GROMACS/GROMACS-4.5.5-intel-2020b.eb new file: p/PLUMED/PLUMED-2.7.2-foss-2020b.eb new file: p/PLUMED/PLUMED-2.7.2-fosscuda-2020b.eb new file: p/Python/Python-3.8.6-GCC-10.2.0-CUDA-11.4.1-NetKet.eb
35 lines
805 B
Plaintext
35 lines
805 B
Plaintext
# IT4Innovations 2020
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# LK
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name = 'GROMACS'
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version = '2021'
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local_plum_ver = '2.7.2'
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versionsuffix = '-PLUMED-%s' % local_plum_ver
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homepage = 'http://www.gromacs.org'
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description = """
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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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This is a GPU enabled build, containing both MPI and threadMPI binaries.
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"""
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toolchain = {'name': 'intel', 'version': '2020b'}
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toolchainopts = {'openmp': True, 'usempi': True}
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source_urls = [
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'https://ftp.gromacs.org/pub/gromacs/',
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'ftp://ftp.gromacs.org/pub/gromacs/',
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]
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sources = [SOURCELOWER_TAR_GZ]
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builddependencies = [
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('CMake', '3.18.4'),
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]
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dependencies = [
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('PLUMED', local_plum_ver, '-Python-3.8.6'),
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]
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moduleclass = 'bio'
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