
HOW TO RUN THE TESTS (courtesy of Joost VandeVondele):

The user may run a regtest script for the chosen MD package in the "tests/my_md_package" directory.
This works both as a regularity test in case the user implements its own modifications and as complete
suite of example to show capabilities  of the plugin.
The user should edit the test script (for namd is  /tests/namd/do_regtest_namd.sh) to set up the test directory:

dir_base=/Programs/md_meta/tests/namd

and the location of the executable

namd_prefix="/chicco/bin/namd_plugin/namd2"

and execute the script:

./do_regtest_namd.sh

Regtest scripts for the other programs require an identical procedure.

Please note that:
 1) The tests for GROMACS are designed for and should be executed with the
     double-precision version of the code;
 2) Biasxmd and ptmetad are designed for the parallel version of GROMACS.
    The user should specify in the test script the location of the parallel executable and the version
    (3 or 4) of GROMACS used. These tests will fail if the parallel version of
    GROMACS has not been compiled.

What does a regtest do:
    - executes a list of tests
    - compares the results (outputs) with those of the last known result (reference) .
        please note: when the script is run for the first time it produces the reference.
    - produces a summary

Interpretation of the results
  test can be:
    - 'OK' if the results match those of a previous run precisely. The execution time is also given.
    - 'NEW' if they have not been executed previously. The reference result is generated
      automatically in this run. Tests can also be 'NEW' if they have been reset, i.e. been newly
      added to the TEST_FILES_RESET files.
    - 'RUNTIME FAILURE' if they stopped unexpectedly (e.g. core dump, or stop)
    - 'WRONG RESULT' if they produce a result that deviates (even a tiny bit) from an old reference
  the last two options generally mean that a bug has been introduced, which requires investigation.
  since regtesting only yields information relative to a previously known result, it is most useful
  to do a regtest before and after you make changes.
