# IT4Innovations 2019

name = 'NWChem'
version = '6.8.1'
versionsuffix = '-Py-2.7'

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

source_urls = ['https://github.com/nwchemgit/nwchem/archive']
sources = ['6.8.1-release.tar.gz']

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

dependencies = [
    ('Py', '2.7', '', True),
]

#preconfigopts =  "export EXTERNAL_GA_PATH=${EBROOTGLOBALARRAYS} && "
#preconfigopts += "mv tools/GNUmakefile GNUmakefile.tools && "
#preconfigopts += "rm -rf tools/* && "
#preconfigopts += "tar -C tools -xvf /apps/easybuild/sources/g/GlobalArrays/v5.7.tar.gz && "
#preconfigopts += "mv tools/ga-5.7 tools/ga-5.6.5 && "
#preconfigopts += "mv GNUmakefile.tools tools/GNUmakefile && "

# 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'
