## JK 2021
# Based on
##
# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
#
# Copyright:: Copyright 2012-2013 University of Luxembourg / LCSB, Cyprus Institute / CaSToRC, Ghent University
# Authors::   Wiktor Jurkowski <wiktor.jurkowski@uni.lu>, Fotis Georgatos <fotis.georgatos@uni.lu>, \
#             George Tsouloupas <g.tsouloupas@cyi.ac.cy>, Kenneth Hoste
# License::   MIT/GPL
# $Id$
#
# This work implements a part of the HPCBIOS project and is a component of the policy:
# http://hpcbios.readthedocs.org/en/latest/HPCBIOS_2012-93.html
#
# Version 5.1.4
# Author: Adam Huffman
# The Francis Crick Institute
##
easyblock = 'ConfigureMake'
name = 'GROMACS'
version = '4.5.5'

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': '2020b'}
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]

builddependencies = [
    ('CMake', '3.18.4'), #'-GCCcore-10.2.0', True),
    ('libxml2', '2.9.10'), #'-GCCcore-10.2.0', True),
]

dependencies = [('Boost', '1.74.0'), #'-GCC-10.2.0', True),
                ('FFTW', '3.3.8', '', True),
]

moduleclass = 'bio'
