#!/usr/bin/env python

import os
import sys

sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_dirac import Filter, TestRun

test = TestRun(__file__, sys.argv)

os.environ['OMPI_MCA_btl'] = '^openib'

f = Filter()
f.add(string = 'Total energy                             :',
      rel_tolerance = 1.0e-5)
f.add(from_string = '* Dipole moment:', num_lines   = 8,
      rel_tolerance = 1.0e-5)

test.run(['HF.inp'], ['HI_arep.mol', 'HI_sorep.mol', 'HI_ecplib.mol'], f)

f = Filter()
f.add(string = 'Total energy                             :',
      rel_tolerance = 1.0e-5)

test.run(['DFT.inp'], ['Bi2.xyz'], f)

sys.exit(test.return_code)
