[ase-users] Stress output with Octopus on ASE

[Ask Hjorth Larsen]

Dear Riping,

Den tir. 4. sep. 2018 kl. 15.58 skrev Wang Riping via ase-users
<ase-users at listserv.fysik.dtu.dk>:
>
> Dear ASE,
>
> I am going to make Octopus calculation on ASE, but it gives the error as
> ase.calculators.calculator.PropertyNotImplementedError: stress property not implemented.
> How to solve it?

Calculating stress is a recent feature in Octopus and the ASE
calculator does not yet support retrieving the stress.

I will try to implement it for next release which should be quite soon.

Best regards
Ask

>
> The input lines are as the following:
>
> from ase.calculators.octopus import Octopus
> calc = Octopus(command='yhrun -N 2 -n 48 -p bigdata  octopus > out',
>                label='ethanol',
>                Spacing=0.25,
>                BoxShape='parallelepiped',
>                Output='forces')
> system.set_calculator(calc)
>
> from ase.md import MDLogger
> dyn.attach(MDLogger(dyn, system, logfile='md.log', header=True, stress=True, peratom=False, mode="w"), interval=1)
>
>
> Thank you very much.
> Riping Wang
> 2018.9.4
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