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README.md

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MDT uses the pytest framework.

Running tests

To run all tests in order, just run:

cd [...]/molecular-design-toolkit/moldesign/_tests
py.test

For more speed, run py.test -n N where N is the number of concurrent tests to run; it's reasonable to set N to twice the number of available physical CPUs.

Note that, with Docker for Mac/Windows, Docker may not have access to all CPUs and/or RAM - see the Docker preferences to adjust this.

Hints

docker
  1. Make sure your development docker containers are up-to-date by running
cd molecular-design-toolkit/DockerMakefiles
docker-make --all --tag dev

  1. To debug exceptions from inside a docker container, you'll need to know the docker container ID (this will usually be printed to the terminal). You can use the debug-job script in this directory to launch a debugger in the crashed container. Run ./debug-job --help to see usage options.

  2. Run docker system prune to remove all stopped containers and most unused images.

pytest

See py.test --help for many, many useful options. Here are some useful flags:

  • -n N: run N tests concurrently (see above)
  • --lf: re-run only the tests that failed last time
  • -x: stop testing after a single failure
  • --pdb: launch python's PDB debugger after each failure (this has no relationship to the Protein DataBank)

It's often useful to run py.test --lf -x --pdb to launch a debugger then exit after any test failures.