##
# 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
##
name = 'GROMACS'
version = '4.6.7'
versionsuffix = '-mpi'

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': 'CrayGNU', 'version': '2015.11'}
toolchainopts = {'usempi': True}

# eg. ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.tar.gz
source_urls = [
    'ftp://ftp.gromacs.org/pub/gromacs/',  # GROMACS sources
    'http://gerrit.gromacs.org/download/',  # regression tests sources
]
sources = [
    SOURCELOWER_TAR_GZ,
    'regressiontests-%(version)s.tar.gz',
]

preconfigopts = "export CMAKE_LIBRARY_PATH=$CMAKE_LIBRARY_PATH:$EBROOTFFTW/lib && "
preconfigopts += "export CMAKE_INCLUDE_PATH=$CMAKE_INCLUDE_PATH:$EBROOTFFTW/include && "

dependencies = [
    ('fftw/3.3.4.5', EXTERNAL_MODULE),
]

builddependencies = [('CMake', '3.2.2')]

runtest = False

moduleclass = 'bio'