name = 'GROMACS'
version = '5.1.4'
versionsuffix = '-hybrid-single-PLUMED'

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': '2017a'}
toolchainopts = {'openmp': True, 'usempi': True}

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

#patches = ['gromacs-%s-plumed-2.3.0-mpi.patch' % version]

builddependencies = [
    ('CMake', '3.7.2', '', ('dummy', '')), # We are using system CMake
    ('libxml2', '2.9.2', '', ('dummy', '')),
]

preconfigopts = 'plumed patch -p -e gromacs-5.1.4 --shared &&'

configopts = ' -DGMX_GPU=OFF -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2_256'

dependencies = [
    ('Boost', '1.61.0', '-serial'),
    ('almost', '2.1.0', '', ('foss', '2016a')),
    ('libmatheval', '1.1.11'),
    ('PLUMED', '2.3.0')
]

sanity_check_paths = {
    'files': ['bin/gmx_mpi'],
    'dirs': [''],
}

moduleclass = 'bio'
