#!/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 ENERGY',
               to_string='Eigenvalues',
               rel_tolerance=1.0e-5),
    get_filter(from_string='Peak memory usage:',
               to_string='reached at subroutine :',
               rel_tolerance=0.50), # different memory peaks for serial / parallel runs
]

options = cli()

ierr = 0
for inp in ['H2O.ae4z.x2c.scf_countmem-relcc.inp']:
    for mol in ['H2O.xyz']:
        ierr += run(options,
                    configure,
                    input_files=[inp, mol],
                    extra_args=' --mw=32 --nw=32 --aw=64 --put "DFPCMO.H2O.x2c.ae4z=DFPCMO" ',
                    filters={'out': f})

sys.exit(ierr)
