libatoms / silicon-testing-framework

Testing framework for silicon interatomic potentials

silicon-testing-framework

Testing framework for silicon interatomic potentials

This is a lightweight set of python scripts that facilitate the testing of predictions of interatomic potentials for a wide range of material properties. The Atomic Simulation Environment is used to "tie together" the potentials and the tests. ASE includes an interface to LAMMPS, so models can be created through that route as well.

Feel free to fork this code to create tests for other materials!

• models directory containing each model (DFTB and analytical interatomic potentials)
• tests scripts for doing tests
• share utilities used by tests
• test-runner place to run tests, including script "run_model_test.py" that actually runs a given test with a given model

silicon-testing-framework's Issues

Excise quippy

In order to help people adopt this, it would be good to excise quippy from tests and potentials as much as possible. More important to excise it from tests.

Request for releasing newer version

Hello.
It seems like this framework relies on much older versions of quippy, ase, and python2. The latest quippy has been updated to fit python3, so it could be very helpful if users could use run this framework in python3. Would you consider releasing a newer version?