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modified: g/GROMACS/GROMACS-2020.2-intel-2020a-PLUMED-2.6.1.eb deleted: g/GROMACS/GROMACS-2016.4-intel-2017c-hybrid-single-PLUMED-2.4.1.eb deleted: g/GROMACS/GROMACS-2016.4-intel-2017c-hybrid-single-PLUMED.eb deleted: g/GROMACS/GROMACS-2016.5-intel-2017b-serial.eb deleted: g/GROMACS/GROMACS-2016.5-intel-2017c-hybrid-single-PLUMED.eb deleted: g/GROMACS/GROMACS-2018-intel-2017b-serial.eb deleted: g/GROMACS/GROMACS-2018.1-intel-2017c-hybrid-single-PLUMED.eb deleted: g/GROMACS/GROMACS-2018.3-intel-2017c-hybrid-single-PLUMED.eb deleted: g/GROMACS/GROMACS-4.6.7-CrayGNU-2015.06-mpi.eb deleted: g/GROMACS/GROMACS-4.6.7-CrayGNU-2015.11-mpi.eb deleted: g/GROMACS/GROMACS-4.6.7-CrayIntel-2015.11-mpi.eb deleted: g/GROMACS/GROMACS-5.0.4-gompi-2015e-hybrid-single-PLUMED.eb deleted: g/GROMACS/GROMACS-5.0.4-ictce-7.3.5-hybrid-single-PLUMED.eb deleted: g/GROMACS/GROMACS-5.0.4-ictce-7.3.5-hybrid-single.eb deleted: g/GROMACS/GROMACS-5.1.2-goolf-1.7.20-mt.eb deleted: g/GROMACS/GROMACS-5.1.4-foss-2017a-hybrid-single-PLUMED.eb deleted: g/GROMACS/gromacs-4.6.7-plumed-2.1.3-mpi.patch deleted: g/GROMACS/gromacs-5.0.4-plumed-2.1.3-mpi.patch deleted: g/GROMACS/gromacs-5.0.4-plumed-2.1.3.patch deleted: g/GROMACS/gromacs-5.1.4-plumed-2.3.0-mpi.patch
35 lines
807 B
Plaintext
35 lines
807 B
Plaintext
# IT4Innovations 2020
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# LK
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name = 'GROMACS'
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version = '2020.2'
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local_plum_ver = '2.6.1'
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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': '2020a'}
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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', '3.16.4'),
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]
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dependencies = [
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('PLUMED', local_plum_ver, '-Python-3.8.2'),
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]
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moduleclass = 'bio'
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