# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
# Author: Benjamin P. Roberts
# New Zealand eScience Infrastructure
# The University of Auckland, Auckland, New Zealand 

easyblock = 'ConfigureMake'

name = 'GROMOS++'
version = '1.0.2211'
versionsuffix = '-openmp'

homepage = 'http://www.gromos.net/'
description = """ GROMOS™ is an acronym of the GROningen MOlecular Simulation
computer program package, which has been developed since 1978 for the dynamic
modelling of (bio)molecules, until 1990 at the University of Groningen, The
Netherlands, and since then at the ETH, the Swiss Federal Institute of
Technology, in Zürich, Switzerland. """ 

toolchain = {'name': 'goolf', 'version': '1.5.14'}
toolchainopts = {'openmp': True, 'usempi': False}

sources = [SOURCELOWER_TAR_BZ2]

dependencies = [('GSL', '1.16')]

preconfigopts = './Config.sh &&'
configopts = '--enable-openmp'

sanity_check_paths = {
    'files': ["bin/pdb2g96", "bin/gromacs2gromos", "bin/structure_factor",
              "lib/gromosplugin.a", "lib/libgromos.a"],
    'dirs': ["include", "share/gromos++"],
}

moduleclass = 'bio'
