A the moment we can perform four type of tests:

• unit_test: These tests check basic functionality of the code, like io from/to xyz files is working properly

• examples: These tests search for all the examples provided in the i-pi/examples folder and check the integrity of the corresponding input files by running i-PI for a few steps with a toy model.

• regression_test: These test check complex functionality by running i-PI for a few steps and comparing the output obatained against reference results. You can find all the regression tests inside i-pi/ipi_test/regression_tests/tests/

• profiling: These tests are designed to evaluate the computational (overhead) cost of i-PI.

To run the unitary, example and regression tests, please use i-pi/bin/i-pi-tests. For details of usage call it with "-h" option.

The tests can be customized to an extent by including a test_settings.dat file that specifies how to run the test, mostly by describing the driver that should be used. See some of the existing files as examples.

In some situations it is desirable to perform regression/examples tests only for a selected set. For these cases, we also provide more flexible scripts for performing the regresion tests and testing the provided examples. See i-pi/ipi_tests/regression_tests/test_run.py and i-pi/ipi_tests/examples/test_examples.py, respectively. For details of usage call them with "-h" option.

To run the profiling test, have a look a profiling/README.md