name = 'GROMACS'
version = '5.1.2'
versionsuffix = '-hybrid-single-CUDA-7.5-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': '2015g'}
toolchainopts = {'openmp': True, 'usempi': True}

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

builddependencies = [
    ('CMake', '3.3.1'), # We are using system CMake
    ('libxml2', '2.9.2'),
    ('almost', '2.1.0'),
    ('libmatheval', '1.1.8')
]

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

configopts = ' -DGMX_GPU=ON -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX_256'

dependencies = [
    ('Boost', '1.58.0', '-Python-2.7.9'),
    ('almost', '2.1.0'),
    ('libmatheval', '1.1.8'),
    ('PLUMED', '2.3b'),
    ('CUDA', '7.5.18', '', ('dummy', '')),
]

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

moduleclass = 'bio'