name = 'NWChem'
version = '6.5.revision26243'

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': '2014b'}
toolchainopts = {'i8': True}

source_urls = ['http://www.nwchem-sw.org/download.php?f=']
local_verdate = '2014-09-10'
sources = ['Nwchem-%s-src.%s.tar.bz2' % (version, local_verdate)]

patches = [
    'NWChem_fix-date.patch',
    'NWChem-%(version)s-parallelbuild.patch',
]

local_python = 'Python'
local_pyver = '2.7.8'
versionsuffix = '-%s-%s-%s' % (local_verdate, local_python, local_pyver)
dependencies = [(local_python, local_pyver)]

modules = 'all local_python'

moduleclass = 'chem'

# MS: zabrani pouziti scif0 na perrin uzlech
modextravars = {
    'ARMCI_OPENIB_DEVICE': 'mlx4_0'
}
