name = 'NWChem'
version = '6.6.revision27746'
local_verdate = '2015-10-20'
versionsuffix = '-%s-Python-%%(local_pyver)s' % local_verdate

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': '2017a'}
toolchainopts = {'i8': True}

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

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

dependencies = [('Python', '2.7.13', '', True)]

# This easyconfig is using the default for armci_network (OPENIB) and
# thus needs infiniband libraries.
osdependencies = [
    ('libibverbs-dev', 'libibverbs-devel'),
    ('libibumad-dev', 'libibumad-devel'),
]

modules = 'all python'

moduleclass = 'chem'
