Hey, just thought I’d let you know about something I’ve been working on over here.
It’s an example pipeline / test development framework for us to work with here at Cornell.
The code is available at github: https://github.com/alexalemi/openkimtests
Basically, this allows us to write our tests in ASE and then call them on any of the available ASE calculators (EMT, LAMMPS, ASAP, GPAW, etc), and store the results in a human readable XML format.
Right now, it also works with version 0.1 of the openkim-api, and Woosong has a prototype for working with the current 0.2 version, which we should be able to implement soon.
There are not a lot of tests yet, but we hope to develop a lot more soon.
You can see some of the results already generated here: https://github.com/alexalemi/openkimtests/tree/master/results
Currently I have example tests to calculate:
- FCC Lattice constant and energy per atom
- BCC Lattice constant and energy per atom
- FCC cubic elastic constants
- BCC cubic elastic constants
- FCC vacancy formation energy
And have managed to generate results for some of the 0.1 openkim-api models.