about test

About test

• Test is a process to check if the program works as expected.
• This project uses pytest to test.
• The test is run automatically when you push to the main branch or create a pull request.
• We recommend that you write unit tests for small feature units when creating new features.
  • You can refer to the unit test directory of this project to learn how to write unit tests.

Test items

• This project tests whether the CASPT2 energy has an error of more than a certain amount. The error is allowed to be up to ±10^-8 a.u.
• For new features, we also create feature-level unit tests.

How to run tests

First time to run tests

• You need to install pytest to run tests.
• You can install pytest by running the following command (Python 3.6 or later is required).

python -m pip install pytest

Running tests

• Once you have installed pytest, you can run the tests by running the following command.

pytest --dev

Marker

• In this project, we use markers to avoid running unnecessary long tests according to the test execution time.

  • If you have tests that you don't want to run, you can specify them with --ignore=path/to/ignore, and the tests under /path/to/ignore will be ignored.
  • Tests are marked with @pytest.mark.dev, no marker, and @pytest.mark.slowonly in order of lightness of test.
  • If you pass an argument to pytest, you can control which tests to run. The arguments are as follows.

  # Run only the tests with @pytest.mark.dev
  pytest --dev
  # Run the tests with no marker and @pytest.mark.dev
  pytest
  # Run all tests
  pytest --all
  # Run only the tests with @pytest.mark.slowonly
  pytest --slowonly

  • If you are using a parallel compiler such as mpiifort, mpiifx, mpif90, or mpifort, and you have enabled the --mpi option at build time, we recommend that you run MPI parallel tests. The command is as follows.

  pytest --dev --mpi=4

  • we use Github Actions to automatically run tests for commits that upload (push) files such as *.f90, *.F90, *.cmake, CMakeLists.txt, *.py, and Github Actions files.
  • Github Actions settings are in .github/workflows/ci.yml.