[ase-users] system_changes always indicates everything has changed

[James Kermode]

Hi Ellad

I think I’ve observed this behaviour before when I’ve forgotten to call the base-class method, Calculator.calculate() from the subclass method.

Best wishes
James.

> On 8 Jan 2018, at 17:31, Ellad Tadmor via ase-users <ase-users at listserv.fysik.dtu.dk> wrote:
> 
> Hello--
> 
> According to the documentation on adding new calculators (https://wiki.fysik.dtu.dk/ase/development/calculators.html), the argument "system_changes" contains a "list of what has changed since last calculation. Can be any combination of these six: ‘positions’, ‘numbers’, ‘cell’, ‘pbc’, ‘initial_charges’ and ‘initial_magmoms’."
> 
> However, I am finding that system_changes always contains all of the six possibilities listed above whether or not they have changed. Is this a known issue, or could I be doing something wrong?
> 
> Thanks,
> 
> Ellad Tadmor
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