# IT4Innovations
# LK 2022

name = 'GROMACS'
version = '2018.8'
versionsuffix = '-PLUMED-2.5.6-switch'

homepage = 'https://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 builds.

It also contains the gmxapi extension for the single precision MPI build.
"""

toolchain = {'name': 'fosscuda', 'version': '2020b'}
toolchainopts = {'openmp': True, 'usempi': True}

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

patches = [
    'GROMACS-2018_fix_search_for_nvml_include.patch',
    'GROMACS-2018_amend_search_for_nvml_lib.patch',
]

sources = ['gromacs-%(version)s.tar.gz']

builddependencies = [
    ('CMake', '3.18.4'),
    ('scikit-build', '0.11.1'),
]

dependencies = [
    ('Python', '3.8.6'),
    ('SciPy-bundle', '2020.11'),
    ('networkx', '2.5'),
    ('PLUMED', '2.5.6', '-switch'),
    ('Boost', '1.74.0'),
]

exts_defaultclass = 'PythonPackage'

modextrapaths = {
    'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
}

moduleclass = 'bio'