Testing GPAW

Testing of gpaw is done by a nightly test suite consisting of many small and quick tests and by a weekly set of larger test.

Quick test suite

Use the gpaw command to run the tests:

$ gpaw test --help
usage: gpaw test [-h] [-x test1.py,test2.py,...] [-f] [--from TESTFILE]
                 [--after TESTFILE] [--range test_i.py,test_j.py] [-j JOBS]
                 [--reverse] [-k] [-d DIRECTORY] [-s] [--list]
                 [tests [tests ...]]

Run the GPAW test suite. The test suite can be run in parallel with MPI.
The test suite supports 1, 2, 4 or 8 CPUs although some
tests are skipped for some parallelizations. If no TESTs are given, run all
tests supporting the parallelization.

positional arguments:

optional arguments:
  -h, --help            show this help message and exit
  -x test1.py,test2.py,..., --exclude test1.py,test2.py,...
                        Exclude tests (comma separated list of tests).
  -f, --run-failed-tests-only
                        Run failed tests only.
  --from TESTFILE       Run remaining tests, starting from TESTFILE
  --after TESTFILE      Run remaining tests, starting after TESTFILE
  --range test_i.py,test_j.py
                        Run tests in range test_i.py to test_j.py (inclusive)
  -j JOBS, --jobs JOBS  Run JOBS threads. Each test will be executed in serial
                        by one thread. This option cannot be used for
                        parallelization together with MPI.
  --reverse             Run tests in reverse order (less overhead with
                        multiple jobs)
  -k, --keep-temp-dir   Do not delete temporary files.
  -d DIRECTORY, --directory DIRECTORY
                        Run test in this directory
  -s, --show-output     Show standard output from tests.
  --list                list the full list of tests, then exit

A temporary directory will be made and the tests will run in that directory. If all tests pass, the directory is removed.

The test suite consists of a large number of small and quick tests found in the gpaw/test/ directory. The tests run nightly in serial and in parallel.

Adding new tests

A test script should fulfill a number of requirements:

  • It should be quick. Preferably a few seconds, but a few minutes is OK. If the test takes several minutes or more, consider making the test a big test.

  • It should not depend on other scripts.

  • It should be possible to run it on 1, 2, 4, and 8 cores.

A test can produce standard output and files - it doesn’t have to clean up. Remember to add the new test to list of all tests specified in the gpaw/test/__init__.py file.

Use this function to check results:

gpaw.test.equal(x, y, tolerance=0, fail=True, msg='')

Big tests

The directory in gpaw/test/big/ contains a set of longer and more realistic tests that we run every weekend. These are submitted to a queueing system of a large computer.

Adding new tests

To add a new test, create a script somewhere in the file hierarchy ending with agts.py (e.g. submit.agts.py or just agts.py). AGTS is short for Advanced GPAW Test System (or Another Great Time Sink). This script defines how a number of scripts should be submitted to niflheim and how they depend on each other. Consider an example where one script, calculate.py, calculates something and saves a .gpw file and another script, analyse.py, analyses this output. Then the submit script should look something like:

def create_tasks():
    from myqueue.task import task
    return [task('calculate.py', cores=8, tmax='25m'),
            task('analyse.py', cores=1, tmax='5m',

As shown, this script has to contain the definition of the function create_tasks. Start the workflow with mq workflow -p agts.py . (see https://myqueue.readthedocs.io/ for more details).