I had some time to work on the Tersoff_LAMMPS__MD_077075034781 code. I believe I fixed the forces on ghost atoms, which should hopefully give the correct virial in all circumstances. LAMMPS pressure calculation with this model driver seems to work (global and per-atom).
Furthermore, model parameters are published and can be changed via the KIM API in a sensible way now.
Code currently available at https://github.com/t-brink/kim-tersoff.
Before I upload the new version, I have some concerns about quality control. I would like to do more than the very simple, disorganized testing I performed myself:
* Are there more automated tests than "vc_forces_numer_deriv"? This one is pretty limited. One could imagine testing more crystal structures, defects, multiple species, periodic boundaries on/off, etc. One could also do virial/pressure calculations to check the output of the model. If nothing like this exists, I might try to cobble something together.
* For the models using this Tersoff driver, very few test results are listed on the KIM website. Is there a reason for this? Something I could do?
I have some further questions/input on performance and some tiny bugs in the KIM API that I will send as separate messages to keep the discussions focused.