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aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
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After override pseudos namespace I got an extra layer of `pseudo/pseudo` and the calculation crash #1027

Closed unkcpz closed 2 months ago

unkcpz commented 2 months ago

I guess this could be more like a aiida-core issue, I didn't found anything was changed that related to the problem from this repo.

My pw calculation had pseudos namespace overridden and in the remote there is a unnecessary nested folder of pseudo/pseudo/ that contains the UPF files. My inputs are:

Inputs           PK    Type                                                                                                                                                                                                                                                               
---------------  ----  -------------                                                                                                                                                                                                                                                      
pseudos                                                                                                                                                                                                                                                                                   
    Al           1883  UpfData                                                                                                                                                                                                                                                            
code             1699  InstalledCode                                                                                                                                                                                                                                                      
kpoints          1919  KpointsData                                                                                                                                                                                                                                                        
parallelization  1887  Dict                                           
parameters       1921  Dict                                           
settings         1922  Dict                                           
structure        1918  StructureData

It works fine with aiida-core==2.4.3 and aiida-quantumespresso==4.3.0 but has issue with aiida-core@main (212f6163b03) and aiida-quantumespresso==4.6.0

sphuber commented 2 months ago

Yes, this is a bug on main that is fixed by https://github.com/aiidateam/aiida-core/pull/6348

unkcpz commented 2 months ago

Thanks, I'll close this one and follow the discussion there.