#!/usr/bin/env python

import os
import sys
sys.path.append(os.path.join(os.path.dirname(__file__), '..'))

from runtest import version_info, get_filter, cli, run
from runtest_config import configure

assert version_info.major == 2

f = [
    get_filter(from_string='Total PVC to nuclear spin-rotation constant',
               to_string='********** E N D   of   D I R A C  output',
               rel_tolerance=1.0e-3)
]

options = cli()

ierr = 0
for inp in ['pvcnsr_dc.inp', 'pvcnsr_nr.inp']:
    for mol in ['H2O2.mol']:
        ierr += run(options,
                    configure,
                    input_files=[inp, mol],
                    extra_args='--mw=100 --aw=128',
                    filters={'out': f})

sys.exit(ierr)
