Test script example.

runtest-example.py

#!/usr/bin/env python
#    srdft_lda_molhes
#    ----------------
#    Molecule:         Ethane
#    Wave Function:    srDFT (LDA) / STO-3G
#    Test Purpose:     Test analytical molecular hessian and dipole gradient

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 = [
    # energy
    get_filter(from_re='Final .* energy',
               num_lines=1,
               rel_tolerance=1.0e-8),
    # molecular gradient
    get_filter(from_string='Molecular gradient (au)',
               num_lines=5,
               abs_tolerance=1.0e-6),
    # molecular hessian
    get_filter(from_string='Molecular Hessian (au)',
               num_lines=94,
               abs_tolerance=1.0e-5),
]

options = cli()

ierr = 0
for inp in ['lda_molhes_nosym.dal',
            'lda_molhes_nosym_nodifc.dal',
            'hf_molhes_nosym.dal',
            'hf_molhes_nosym_nodifc.dal',
            'srlda_molhes_nosym.dal',
            'srlda_molhes_nosym_nodifc.dal',
            'srhf_molhes_nosym.dal',
            'srhf_molhes_nosym_nodifc.dal',
            'srlda04_molhes_nosym.dal',
            'srlda04_molhes_nosym_nodifc.dal',
            'srlda04_molhes_nosym.dal',
            'srlda04_molhes_nosym_nodifc.dal']:
    for mol in ['H2.mol']:
        ierr += run(options,
                    configure,
                    input_files=[inp, mol],
                    filters={'out': f})

sys.exit(ierr)