Add calc.write for DFTD3
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
-
I am familiar with ASE's contribution guidelines. -
Doc strings in code changed in this MR are up to date. -
Unit tests have been added for new or changed code. -
Issue is resolved via "closes #XXXX" if applicable.