I’ve been browsing around these forums as well as the OpenKIM documentation, but I’ve found it surprisingly difficult to figure out how to download, install, and run KIM Tests on my local machine. I’m working on developing interatomic potentials, so I’m extremely interested in being able to use OpenKIM to start validating my models as I develop them, without having to upload my models to OpenKIM (yet). I’ve seen a few different posts about this that have helped me out, but there are still some things that I’m struggling with.
Here’s what I’ve done so far:
- Successfully installed the KIM package in LAMMPS (7 Aug 2019 version), taking advantage of the
make lib-kimcommand to have LAMMPS handle the installation and linking of the KIM API (v.2.1.2)
- Note: I use a few of the LAMMPS add-ons (
make yes-user-meamc, and
make yes-user-misc), if that matters
- Downloaded an example Simulation Model (Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000), and used it as a template to understand how I might create my own SM
- Created an SM using my personal potential that I wanted to test, then installed it using the
- Downloaded and installed an example Test Driver (VacancyFormationMigration__TD_554849987965_000), then ran the TD using the SM that I created
- Note: this required some modifications to the test, since it seems that some of the tests are written using Python 2x syntax, or assume an old version of ASE (which now natively supports KIM calculators)
Here’s what I want to do:
- Learn how to download/install/run a KIM Test itself (for example, VacancyFormationMigration_diamond_Si__TE_662280895854_000), rather than manually using the associated TD
- The biggest roadblock here is that I don’t understand where/what the ‘kimitems’ tool is, as it wasn’t installed when I had LAMMPS install the KIM API, and the documentation isn’t too clear on where this tool came from.
- Learn how to automate this workflow: 1) create and install an SM, which I will need to do frequently as I’m tuning my potentials, 2) run the SM through an entire batch of KIM Tests, and 3) summarize/visualize the results of all of the tests.
I apologize if some of these questions are trivial or explained elsewhere; I hit the point where I felt like I’ve searched the docs/forum enough that it might be more efficient to simply make a new post here. Thank you all for your patience.
I think that this question and general workflow is something that a lot of people would be interested in if they’re also developing potentials. I understand that the OpenKIM team is working hard developing new features and documentation, so I’d be more than happy to contribute my time to help the OpenKIM team develop a clear tutorial for how to do this, if they think it would be useful.