[ase-users] Genetic algorithm with vasp calculator

[Steen Lysgaard]

Hi Brandon,

This error seems to suggest that the calculator is removed from the 
atoms object before it is written to the database. Is that the case?

Best regards,
Steen

On 2015-03-20 17:53, Brandon Cook wrote:
> Does anyone have experience with this combination?
>
> I have tried a few calculations, but I get many errors which seem to 
> be related to how the vasp calculator is structured.
>
> e.g.
> Done relaxing tmp_folder//cand21.traj
> Traceback (most recent call last):
>   File "runp.py", line 62, in <module>
>     comparator=comp)
>   File "/opt/python/ase_dev/ase/ga/population.py", line 54, in __init__
>     self.__initialize_pop__()
>   File "/opt/python/ase_dev/ase/ga/population.py", line 73, in 
> __initialize_pop__
>     if self.comparator.looks_like(a, c):
>   File "/opt/python/ase_dev/ase/ga/standard_comparators.py", line 49, 
> in looks_like
>     dE = abs(a1.get_potential_energy() - a2.get_potential_energy())
>   File "/opt/python/ase_dev/ase/atoms.py", line 641, in 
> get_potential_energy
>     raise RuntimeError('Atoms object has no calculator.')
> RuntimeError: Atoms object has no calculator
>
>
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-- 
Steen Lysgaard
Post doc
Department of Energy Conversion and Storage
Technical University of Denmark
-------------------------------------------
Frederiksborgvej 399, P.O. Box 49
4000 Roskilde
Mobile +45 5194 4886
stly at dtu.dk
http://www.dtu.dk

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