##
# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
#
# Copyright:: Copyright 2012-2016 University of Luxembourg / LCSB, Cyprus Institute / CaSToRC,
#                                 Ghent University / The Francis Crick Institute
# Authors::
# * Wiktor Jurkowski <wiktor.jurkowski@gmail.com>
# * Fotis Georgatos <fotis@cern.ch>
# * George Tsouloupas <g.tsouloupas@cyi.ac.cy>
# * Kenneth Hoste <kenneth.hoste@ugent.be>
# * Adam Huffman <adam.huffman@crick.ac.uk>
# License::   MIT/GPL
##

name = 'GROMACS'
version = '2016.3'
versionsuffix = '-GPU-enabled'

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.

This is a GPU enabled build, containing both MPI and threadMPI builds.
"""

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

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

checksums = [
    '7bf00e74a9d38b7cef9356141d20e4ba9387289cbbfd4d11be479ef932d77d27',     # gromacs-2016.3.tar.gz
]

patches = [
    'GROMACS-%(version)s_amend_search_for_nvml_lib.patch',
]

dependencies = [
    ('CUDA', '8.0.61_375.26'),
]

builddependencies = [
    ('CMake', '3.7.2'),
]

moduleclass = 'bio'
