#4 Test suite

[Ben Roberts]

From an email from S.B.T., 2 September 2009:

We need to develop and codify a set of test cases. These would be used to check, and in a loose sense, verify that a newly added user package does what it [is] supposed to do. Thus, the test cases should have well-defined force field parameters, basis sets, DFT XC functionals (non-hybrid; not all DFT codes can run hybrids and those that do run them often do so in weird ways), maybe even ZDO parameters. Users should be urged to run the user packages as stand-alone with the relevant part of each test case, then run them under PUPIL. A subset of the test cases should be almost but not quite trivial, in order to run quickly and
show that the system is operational. Another subset should be more difficult, in order to flush out some of the more common complications.