The QEpyCalculator object
The QEpyCalculator object is a calculator for ASE:
from qepy.calculator import QEpyCalculator
driver = QEpyCalculator(inputfile='qe_in.in')
Note
The units of ASE Calculator is different from qepy.driver.Driver object.
The QEpyCalculator object is a calculator for ASE:
from qepy.calculator import QEpyCalculator
driver = QEpyCalculator(inputfile='qe_in.in')
Note
The units of ASE Calculator is different from qepy.driver.Driver object.