# IT4Innovations
# BS 2024

easyblock = 'CMakeMake'
name = 'GROMACS'
version = '2023.4'
versionsuffix = '-ORCA-5.0.1-double-precision'

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': 'gompi', 'version': '2020c'}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
   toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2'}
else:
    toolchainopts = {'openmp': True, 'usempi': True}

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

sources = [SOURCELOWER_TAR_GZ]

checksums = ['4034a8b5ceca56b193afcc5f598824fd']

builddependencies = [
    ('CMake', '3.18.4'),
    ('libxml2', '2.9.10'),
]

dependencies = [
    ('Boost', '1.74.0'), 
    ('FFTW', '3.3.8', '', True),
    ('ORCA', '5.0.1', '-OpenMPI-4.1.1', True),
]

configopts = '-DGMX_DOUBLE=ON -DGMX_MPI=ON'

moduleclass = 'bio'