Skip to content

Add calc.write for DFTD3

Tara Maria Boland requested to merge add-write-for-dftd3 into master

Here: Your concise description of the content of this merge request.

The behaviour of the DFTD3 calculator is different from that of other calculators since it takes a calculator as input. Here, we add DFTD3.write() method to the calculator class to write its child calculator files. First, the child calculator is checked for a write method. If it does, calc.write then returns calc.dft.write by passing args and kwargs. If not, an AttributeError is returned. This gives consistency among calculators when running workflows.

Checklist

Merge request reports