Adding tests in Dalton

Reference outputs

Reference outputs are placed in directory “result/”.

Creating test scripts

First follow the documentation for DIRAC, see Adding tests in DIRAC.

A difference with respect to DIRAC is that in Dalton we do pass a suffix-filter dictionary in order to be able to test different output files.

Let us look at an example. Observe how we create a filter for “out”, and another filter for “stdout”, which we pass as a dictionary (curly brackets):

#!/usr/bin/env python

import os
import sys

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

test = TestRun(__file__, sys.argv)

f_out = Filter()
f_out.add(from_string = 'Final results from SIRIUS',
          num_lines = 11,
          rel_tolerance = 1.0e-7)

f_stdout = Filter()
f_stdout.add(from_string  = 'beta = -Efff',
             num_lines = 10,
             rel_tolerance = 1.0e-7,
             ignore_below = 1.0e-7)['hf.dal', 'hf_2np1.dal'], ['h2o2.mol'], {'out': f_out, 'stdout': f_stdout})


Updating tests

In most cases it is sufficient to update/replace the reference output.