[ase-users] Testing a new ASE calculator

[Jens Jørgen Mortensen]

On 06/29/2017 03:37 AM, Charles Johnson via ase-users wrote:
> Dear All
>
> I am writing an OpenMX (www.openmx-square.org 
> <http://www.openmx-square.org>) calculator for ASE and want to make 
> sure it passes the calculator tests.
>
> When running h2.py in the ase/test/calculator directory, modified such 
> that the OpenMX calculator was tested, an AssertionError was raised 
> because the method, calculation_required, for the OpenMX calculator 
> returned True.
>
> line 40 of h2.py: assert not calc.calculation_required(h1, ['energy'])
>
> The test script reassigned calc with a new OpenMX calculator instance 
> before this assertion therefore calc.atoms = None and hence 
> calculation_required return True.
>
> line 38 of h2.py: calc = Calculator(name)
>
> I can't understand what behaviour is required from this test. It would 
> be greatly appreciated if you could clarify what is desired.

The calculator behavior is unfortunately not 100 % specified which is 
both good and bad.  I think the meaning of "Calculator(filename)" or 
"Calculator(folder)" is to restart from a previous calculation as 
described here:

https://wiki.fysik.dtu.dk/ase/development/proposals/calculators.html
     https://wiki.fysik.dtu.dk/ase/development/calculators.html

Jens Jørgen

> Best Redards,
>
> Charles Johnson
>
>
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