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46 lines
1.5 KiB
Plaintext
46 lines
1.5 KiB
Plaintext
##
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# This file is an EasyBuild reciPY as per https://github.com/hpcugent/easybuild
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#
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# Copyright:: Copyright 2012-2013 University of Luxembourg / LCSB, Cyprus Institute / CaSToRC, Ghent University
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# Authors:: Wiktor Jurkowski <wiktor.jurkowski@uni.lu>, Fotis Georgatos <fotis.georgatos@uni.lu>, \
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# George Tsouloupas <g.tsouloupas@cyi.ac.cy>, Kenneth Hoste
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# License:: MIT/GPL
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# $Id$
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#
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# This work implements a part of the HPCBIOS project and is a local_component of the policy:
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# http://hpcbios.readthedocs.org/en/latest/HPCBIOS_2012-93.html
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##
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name = 'GROMACS'
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version = '4.6.7'
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versionsuffix = '-mpi'
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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': 'CrayGNU', 'version': '2015.11'}
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toolchainopts = {'usempi': True}
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# eg. ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.tar.gz
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source_urls = [
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'ftp://ftp.gromacs.org/pub/gromacs/', # GROMACS sources
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'http://gerrit.gromacs.org/download/', # regression tests sources
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]
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sources = [
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SOURCELOWER_TAR_GZ,
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'regressiontests-%(version)s.tar.gz',
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]
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preconfigopts = "export CMAKE_LIBRARY_PATH=$CMAKE_LIBRARY_PATH:$EBROOTFFTW/lib && "
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preconfigopts += "export CMAKE_INCLUDE_PATH=$CMAKE_INCLUDE_PATH:$EBROOTFFTW/include && "
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dependencies = [
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('fftw/3.3.4.5', EXTERNAL_MODULE),
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]
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builddependencies = [('CMake', '3.2.2')]
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runtest = False
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moduleclass = 'bio'
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