# IT4Innovations 2018

name = 'GROMACS'
version = '2016.5'
versionsuffix = '-hybrid-single-PLUMED-2.4.1'

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': 'intel', 'version': '2017c'}
toolchainopts = {'openmp': True, 'usempi': True}

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

#preconfigopts = 'plumed patch -p -e gromacs-2016.5 &&'
#preconfigopts = 'plumed patch -p --runtime &&'

configopts = ' -DGMX_GPU=OFF  -DBUILD_SHARED_LIBS=OFF  -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=OFF  -DGMX_SIMD=AVX2_256  -DGMX_BUILD_OWN_FFTW=ON  -DGMX_MPI=ON'

builddependencies = [
    ('CMake', '3.5.2', '', True),
]

dependencies = [
    ('Boost', '1.67.0', '-serial'),
    ('PLUMED', '2.4.1')
]

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

moduleclass = 'bio'