easyblock = 'PythonPackage'

name = 'QuickFF'
version = '2.1.4'
versionsuffix = '-Python-%(pyver)s'

homepage = 'http://molmod.github.io/QuickFF/'
description = """QuickFF is a Python package developed at the Center for
Molecular Modeling (CMM) to quickly derive accurate force fields from ab initio
calculations."""

toolchain = {'name': 'intel', 'version': '2016b'}

source_urls = ['https://github.com/molmod/QuickFF/archive/']
sources = ['v%(version)s.tar.gz']

dependencies = [
    ('Python', '2.7.12'),
    ('matplotlib', '1.5.3', versionsuffix),
    ('molmod', '1.1', versionsuffix),
    ('yaff', '1.0.develop.2.15', '%s-HDF5-1.8.18' % versionsuffix),
]

sanity_check_paths = {
    'files': [],
    'dirs': ['lib/python%(pyshortver)s/site-packages/%(namelower)s'],
}

moduleclass = 'chem'
