Calculations

We call an AiiDA triggered execution of VASP a Calculation. The calculation has to take some given input on AiiDA form and projects it to VASP in an understandable manner. Similarly, on termination, the calculation has to parse the VASP output files such that the results are understandable for AiiDA and possibly also user friendly.

A Calculation is a special class in AiiDA that is derived from a Process class which handles these (and more subtle) tasks.

There are three types of Calculation classes for VASP, an all-purpose one for pure VASP calculations (VASP calculation) and two specialized ones for using the VASP interface to Wannier90 (VASP to Wannier90 calculation) and immigrating VASP calculations that have been performed outside AiiDA-VASP. A AiiDA-VASP calculation can be accessed by loading it using the CalculationFactory from AiiDA:

$ some_calc = CalculationFactory('<plugin_namespace>.<calculation_name>')

from the verdi shell. If you want to load it from a python script, please have a look at verdi_shell. The <plugin_namespace> is always vasp for the AiiDA-VASP plugin. The <calculation_name> is the name of the file containing the module. For instance, for the VASP calculation we would issue:

$ vasp_calc = CalculationFactory('vasp.vasp')

Calculations should be placed in the aiida_vasp/calcs folder.

The general user should not care too much about the Calculation itself as we believe it is better for the user to interact with VASP, or the other calculators from the Workchains.