Development

Running the tests

aiida-lsmo uses the aiida-testing package in order to be able to run full integration tests of work chains without the need to have all the computational software (zeo++, raspa, cp2k, …) installed.

As long as you are not changing the inputs for the simulation codes (as produced by AiiDA), you can run the entire test suite as follows:

pip install -e .[testing]
pytest

Updating the test data

If you are changing the inputs for one or more of the simulation codes, you will need to

1. Install the corresponding code on your machine

2. Add an .aiida-testing-config.yml file to the top-level directory of the repository with a content like

   mock_code:
    # code-label: absolute path
    cp2k-7.1: /path/to/cp2k-7.1-Linux-x86_64.popt
    zeopp-0.3: /path/to/zeoplusplus/network
    raspa-e968334: /path/to/RASPA2/src/.libs/simulate
    chargemol-09_26_2017: /path/to/Chargemol_09_02_2017_linux_serial
   

   where the code labels need to correspond to the ones used in the pytest fixtures defined in the top-level conftest.py.

   Note

   The tests currently assume a serial cp2k executable (.sopt or .ssmp extension).

3. Rerun the corresponding test with --mock-regenerate-test-data, e.g.

   pytest examples/test_multistage_aluminum.py --mock-regenerate-test-data
   

While running the tests, aiida-testing will then automatically run the simulation code for new inputs as needed and store its outputs in tests/data

Please remember to:

• Commit the new test data (as we do not install the simulation codes on CI)

• Do not commit your .aiida-testing-config.yaml, since the paths to the simulation codes is only valid on your computer.