# IT4Innovations 2020
# LK

name = 'NWChem'
version = '7.0.2'

homepage = 'http://www.nwchem-sw.org'
description = """NWChem aims to provide its users with local_computational chemistry tools that are scalable both in
 their ability to treat large scientific local_computational chemistry problems efficiently, and in their use of available
 parallel local_computing resources from high-performance parallel superlocal_computers to conventional workstation clusters.
 NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all
 combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties
 and relativity."""

toolchain = {'name': 'intel', 'version': '2019a'}
toolchainopts = {'i8': True}

source_urls = ['https://github.com/nwchemgit/nwchem/archive']
sources = ['v7.0.2-release.tar.gz']

patches = [
    'NWChem_fix-date.patch',
]

modules = 'all'

moduleclass = 'chem'
