Cannot initialize quantumespresso.pwimmigrant calculation class

[Eleni Chatzikyriakou]

Hello,

Although this is more of a plugin issue, I can't seem to be able to initialize the immigrant class as described in the latest version of the PWscf immigration tutorial.

Python v3.9.12
Aiida version  v2.0.4
aiida-quantumespresso  v4.0.1

============================================================
calc_scf = PwimmigrantCalculation(computer=computer,
                               resources=resources,                       
                               remote_workdir='...',
                               input_file_name='scf',
                               output_file_name='scf.out')

=============================================================

TypeError Traceback (most recent call last) 

/tmp/ipykernel_21418/1531536998.py in <cell line: 1>() ---->
1 calc_scf = PwimmigrantCalculation(computer=computer,
2 resources=resources,
3 remote_workdir='...............',
4 input_file_name='scf',
5 output_file_name='scf.out')

~/.conda/envs/aiida/lib/python3.9/site-packages/plumpy/base/state_machine.py in __call__(cls, *args, **kwargs)
191 :return: An instance of the state machine 

192 """ --> 193 inst = super().__call__(*args, **kwargs) 

194 inst.transition_to(inst.create_initial_state()) 

195 call_with_super_check(inst.init) 

  ~/.conda/envs/aiida/lib/python3.9/site-packages/aiida/engine/processes/calcjobs/calcjob.py in __init__(self, *args, **kwargs) 

180 raise exceptions.InvalidOperation('cannot construct or launch a base `CalcJob` class.') 

181 --> 182 super().__init__(*args, **kwargs) 

183 

184 @classmethod TypeError: __init__() got an unexpected keyword argument 'computer'

[Sebastiaan Huber]

Hi Eleni,

Unfortunately, the documentation on the PWscf immigration is horribly out of date, and the PwimmigrantCalculation is no longer supported.
As of AiiDA v2.0 there is a generic functionality for plugin packages to provide importers for calculations performed outside of AiiDA.
Since the functionality is really new, there are as of yet no released implementations of such importers.
However, I have an open PR with an implementation for `PwCalculation`, which would allow to import pw.x calculations.
This should hopefully be merged and released soon.
When that happens, I will try to remember this thread and add a reply with instructions.

HTH,

Sebastiaan

--
AiiDA is supported by the NCCR MARVEL (http://nccr-marvel.ch/), funded by the Swiss National Science Foundation, and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/).
 
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[Eleni Chatzikyriakou]

Hello  Sebastiaan,

I saw the importer functionality, but it looked a lot of work (since I'm not author of the qe plugin, I didn't know what I would meet).

Thank you.

Eleni