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KIM Validation and Verification

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)