##
# This file is an EasyBuild reciPY as per https://github.com/hpcugent/easybuild
#
# Copyright:: Copyright 2012-2013 University of Luxembourg / LCSB, Cyprus Institute / CaSToRC, Ghent University
# Authors::   Wiktor Jurkowski <wiktor.jurkowski@uni.lu>, Fotis Georgatos <fotis.georgatos@uni.lu>, \
#             George Tsouloupas <g.tsouloupas@cyi.ac.cy>, Kenneth Hoste
# License::   MIT/GPL
# $Id$
#
# This work implements a part of the HPCBIOS project and is a local_component of the policy:
# http://hpcbios.readthedocs.org/en/latest/HPCBIOS_2012-93.html
#
# Version 5.1.2
# Author: Adam Huffman
# The Francis Crick Institute
##

name = 'GROMACS'
version = '5.1.2'
versionsuffix = '-hybrid-single-CUDA-7.5-PLUMED-2.3b'

homepage = 'http://www.gromacs.org'
description = """GROMACS is a versatile package to perform molecular dynamics,
 i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""

toolchain = {'name': 'foss', 'version': '2016a'}
toolchainopts = {'openmp': True, 'usempi': True}

source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/']
sources = [SOURCELOWER_TAR_GZ]

builddependencies = [
    ('CMake', '3.4.1'),
    ('libxml2', '2.9.3')
]

dependencies = [
    ('Boost', '1.61.0', '-serial'),
    ('CUDA', '7.5.18', '', True),
    ('PLUMED', '2.3b')
]

configopts = ' -DGMX_GPU=ON -DGMX_DOUBLE=OFF'

preconfigopts = 'plumed patch -p -e gromacs-5.1.0 --shared &&'

moduleclass = 'bio'
