# IT4Innovations
# LK JK 2022
# WIP

name = 'GROMACS'
version = '2022'
#local_plum_ver = '2.8.0' # no support for GROMACS 2022 yet
#versionsuffix = '-PLUMED-%s' % local_plum_ver

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'}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
   toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
else:
   toolchainopts = {'openmp': True, 'usempi': True, 'pic': True}

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

patches = [
    'GROMACS-2019_fix_omp_num_threads_and_google_test_death_style_in_tests.patch',
    'GROMACS-2019_increase_test_timeout_for_GPU.patch',
#    'GROMACS-2021_fix_gmxapi_gmx_allowed_cmd_name.patch',
    'GROMACS-2021.5_fix_threads_gpu_Gmxapitests.patch',
]

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

dependencies = [
    ('Python', '3.8.6'),
    ('SciPy-bundle', '2020.11'),
    ('networkx', '2.5'),
#    ('PLUMED', local_plum_ver),
]

#exts_defaultclass = 'PythonPackage'

#exts_default_options = {
#    'source_urls': [PYPI_SOURCE],
#    'use_pip': True,
#    'download_dep_fail': True,
#    'sanity_pip_check': True,
#}

#exts_list = [
#    ('gmxapi', '0.2.0', {
#        'preinstallopts': "export GMXTOOLCHAINDIR=%(installdir)s/share/cmake/gromacs_mpi && ",
#        'checksums': ['3954bf123da12fc60bcfaeed8263f5e2d3e16e5136c2bb5c8207b20fa7406788'],
#    }),
#]

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

cuda_compute_capabilities = ['3.5', '3.7', '5.2', '6.0', '6.1', '7.0', '7.2', '7.5', '8.0']

moduleclass = 'bio'