Running the tests

To run the tests follow these steps:

1. Load the module, unless you use singularity:

   module load amk/2021
   

2. Run the following script to run all tests:

   run_test.sh
   

Note that each test takes from a few seconds to several minutes. The results of each test will be gathered in a different directory.

If you rather prefer to run a subset of tests use the following:

run_test.sh --tests=FA, FAthermo

which will run FA and FAthermo tests only. These are the tests available in this version: assoc, assoc_qcore, rdiels_bias, diels_bias, FA_biasH2, FA_biasH2O, FA_bxde, FA_singletraj, FA, FAthermo, FA_programopt, vdW, FA_ck, FA_qcore, FA_bxde_qcore and ttors.

Some tests can be run using this Notebook