[ase-users] Forcing a (re)calculation

[Melissa A. Hines]

ASE users:

What is the correct way to force ASE to re-run a calculation (i.e., mark a calculation “dirty”)?

Scenario: I run a calculation in which I set the maximum number of ionic steps to be N. On inspecting the calculation, I see that N ionic steps were taken, but the energy is not converged. I would therefore like to reload the calculation and take another N steps.

One way to force a recalculation is to make a trivial change to the run parameters. For example with Vasp I could do the following:

>>> calc = Vasp(restart=True) # Load old calculation
>>> atoms = calc.get_atoms()
>>> calc.set(nsw = N + 1) # Trivial change to run parameters
>>> atoms.get_potential_energy()

This change causes calculation_required to return True, thereby leading to a new calculation. Is there a better solution to this issue?

Thanks,

Melissa
____________________________________________________________
Melissa A. Hines Director, Cornell Center for Materials Research
Department of Chemistry Professor of Chemistry
   and Chemical Biology Voice/FAX: 607-255-3040
Cornell University http://hines.chem.cornell.edu

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