This package allows the user to run any Test Drivers written using the kim-tools package locally.
Included Test Drivers:
- ElasticConstantsCrystal
Usage example:
from kimvv import ElasticConstantsCrystal
from ase.build import bulk
from json import dumps
# If a string is passed when instantiating the class, it is assumed to be a KIM model name
elastic = ElasticConstantsCrystal('LennardJones_Ar')
# Pass an Atoms object and optionally ask to optimize it first (available in every Test Driver)
elastic(bulk('Ar','fcc',5.0), optimize=True)
# Access the results dictionary
print(dumps(elastic.property_instances,indent=2))
# You can also use a generic ASE calculator (as long as the Test Driver doesn't use external simulation codes)
# In this case you don't even need kimpy or the KIM API installed.
from ase.calculators.lj import LennardJones
elastic = ElasticConstantsCrystal(LennardJones(sigma=3.4,epsilon=0.0104,rc=8.15))
elastic(bulk('Ar','fcc',5.0), optimize=True)