An ASE (Atomic Simulation Environment) calculator that uses KIM models for calculation
Python
Fetching latest commit…
Cannot retrieve the latest commit at this time.
Permalink
Failed to load latest commit information.
tests
.gitignore
README
TODO
kimcalculator.py
setup.py

README

A simple calculator for ASE (the Atomic Simulation Environment) that
uses KIM models as the force etc. calculators.

It only requires the name of the model and the Atoms which you wish
to simulate to initialize.  The test structure is automatically
setup for you in initialization.

This package requires:

    openkim-python : the Python openkim interface with modules
        -- kimservice
        -- kimneighborlist

    KIM_DIR be set

To install, run
python setup.py install