# IT4Innovations 2020
# LK

name = 'GROMACS'
version = '2020.2'
local_plum_ver = '2.6.1'
versionsuffix = '-PLUMED-%s' % local_plum_ver

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.

This is a GPU enabled build, containing both MPI and threadMPI binaries.
"""

toolchain = {'name': 'intel', 'version': '2020a'}
toolchainopts = {'openmp': True, 'usempi': True}

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

builddependencies = [
    ('CMake', '3.16.4'),
]

dependencies = [
    ('PLUMED', local_plum_ver, '-Python-3.8.2'),
]

moduleclass = 'bio'
