How to hook up runtest with your codeΒΆ

The runtest library is a low-level program-independent library that provides infrastructure for running calculations and extracting and comparing numbers against reference outputs. The library does not know anything about your code.

In order to tell the library how to run your code, the library requires that you define a configure function which defines how to handle a list of input files and extra arguments. This configure function also defines the launcher script or binary for your code, the full launch command, the output prefix, and relative reference path where reference outputs are stored. The output prefix can also be None.

Here is an example module which defines such a function:

def configure(options, input_files, extra_args):
    This function is used by runtest to configure runtest
    at runtime for code specific launch command and file naming.

    from os import path
    from sys import platform

    launcher = 'pam'
    launcher_full_path = path.normpath(path.join(options.binary_dir, launcher))

    (inp, mol) = input_files

    if platform == "win32":
        exe = 'dirac.x.exe'
        exe = 'dirac.x'

    command = []
    command.append('python {0}'.format(launcher_full_path))
    command.append('--dirac={0}'.format(path.join(options.binary_dir, exe)))
    command.append('--noarch --nobackup')
    command.append('--inp={0} --mol={1}'.format(inp, mol))
    if extra_args is not None:

    full_command = ' '.join(command)

    inp_no_suffix = path.splitext(inp)[0]
    mol_no_suffix = path.splitext(mol)[0]

    output_prefix = '{0}_{1}'.format(inp_no_suffix, mol_no_suffix)

    relative_reference_path = 'result'

    return launcher, full_command, output_prefix, relative_reference_path

The function is expected to return launcher, full_command, output_prefix, and relative_reference_path.