Compatibility with other calculatorsΒΆ

The goal is that in time ASR will be compatible with muliple calculators that are implemented in ASE

  • EMT already works for relaxation and stiffness.

This is still an open problem. Some work has been done though

...
calc.write('gs.gpw')
...
from asr.calculators import get_calculator_class
...
calc = get_calculator_class(name)(**parameters)
...
calculation = calc.save(id='gs')
...
return calculation