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aiidaplugins / aiida-ase

AiiDA plugin for ASE
MIT License
5 stars 9 forks source link

Examples need updating #6

Closed c-cppx closed 3 years ago

c-cppx commented 4 years ago

Considering that the ase parser supports selective dynamics and starting magnetization which aiida-vasp does not, it suggest to keep it updated. I encountered problems with the current version and examples which root in deprecated commands e.g:

ajjackson commented 3 years ago

As an end-user trying to get this working I am getting stuck on the first example. As well as ParameterData not existing in the DataFactory, I'm getting stuck on calc = code.new_calc() as this method doesn't seem to exist. Is that also outdated?

If I try to get a Calculation instance with CalculationFactory('ase.ase') I get a ModuleNotFoundError: No module named aiida.orm.calculation. I think the JobCalculations need updating to CalcJobs?

I also suggest that the example might use ase= to initialise the structure, as ASE/GPAW users are likely to prefer this method!

sphuber commented 3 years ago

This plugin is indeed horribly outdated and not compatible with AiiDA v1.0 and up, see issue #4 I will try and see if I can find some time to update the plugin and make it compatible.

sthinius87 commented 3 years ago

This plugin is indeed horribly outdated and not compatible with AiiDA v1.0 and up, see issue #4 I will try and see if I can find some time to update the plugin and make it compatible.

I would appreciate this.

sphuber commented 3 years ago

This plugin is indeed horribly outdated and not compatible with AiiDA v1.0 and up, see issue #4 I will try and see if I can find some time to update the plugin and make it compatible.

I would appreciate this.

@sthinius87 I have already updated the code base, it just hasn't been released yet. All you need to do is checkout the develop branch of this repository and you should be able to use it with AiiDA v1.0 and up