JuDFTteam / aiida-fleur

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
https://aiida-fleur.readthedocs.io
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DOS not plottable after calculation using plot_fleur() #203

Open RobinHilg opened 1 year ago

RobinHilg commented 1 year ago

After performing a DOS calculation with aiida-fleur it seems aiida-fleur cant plot the DOS bc labels seem outdated

Calculation finished fine

FleurBandDosWorkChain<423523> Finished [0] [2:return_results]
    ├── FleurScfWorkChain<423524> Finished [0] [7:return_results]
    │   ├── FleurinputgenCalculation<423525> Finished [0]
    │   ├── modify_fleurinpdata<423736> Finished [0]
    │   ├── FleurBaseWorkChain<423743> Finished [0] [3:results]
    │   │   └── FleurCalculation<423745> Finished [0]
    │   └── create_scf_result_node<425304> Finished [0]
    ├── modify_fleurinpdata<425307> Finished [0]
    ├── FleurBaseWorkChain<425314> Finished [0] [3:results]
    │   └── FleurCalculation<425315> Finished [0]
    ├── create_band_result_node<425726> Finished [0]
    └── create_aiida_dos_data<425728> Finished [0]

Error:

---------------------------------------------------------------------------
NotExistent                               Traceback (most recent call last)
/tmp/ipykernel_916388/2612085769.py in <cell line: 6>()
      4 
      5 
----> 6 plot_fleur(423523)

/Users/hilgers/JupyterHub/aiida-fleur/aiida_fleur/tools/plot/fleur.py in plot_fleur(save, show_dict, show, backend, *args, **kwargs)
     69             #print(arg)
     70             # plot alone
---> 71             p1 = plot_fleur_sn(arg, show_dict=show_dict, show=show, save=save, backend=backend, **kwargs)
     72         all_plots.append(p1)
     73 

/Users/hilgers/JupyterHub/aiida-fleur/aiida_fleur/tools/plot/fleur.py in plot_fleur_sn(node, show_dict, **kwargs)
     81     """
     82 
---> 83     plot_nodes, workflow_name, _ = classify_node(node)
     84 
     85     if show_dict:

/Users/hilgers/JupyterHub/aiida-fleur/aiida_fleur/tools/plot/fleur.py in classify_node(node)
    201         if workchain_node is None:
    202             workchain_node = parameter_node.get_incoming(node_class=WorkChainNode).one().node
--> 203         add_nodes = tuple(workchain_node.get_outgoing().get_node_by_label(out_label) for out_label in add_outputs)
    204 
    205     outputs = (parameter_node,) + add_nodes

/Users/hilgers/JupyterHub/aiida-fleur/aiida_fleur/tools/plot/fleur.py in <genexpr>(.0)
    201         if workchain_node is None:
    202             workchain_node = parameter_node.get_incoming(node_class=WorkChainNode).one().node
--> 203         add_nodes = tuple(workchain_node.get_outgoing().get_node_by_label(out_label) for out_label in add_outputs)
    204 
    205     outputs = (parameter_node,) + add_nodes

/Users/hilgers/JupyterHub/aiida-core/aiida/orm/utils/links.py in get_node_by_label(self, label)
    332 
    333         if matching_entry is None:
--> 334             raise exceptions.NotExistent(f'no neighbor with the label {label} found')
    335 
    336         return matching_entry

NotExistent: no neighbor with the label last_calc_retrieved found

Versions: AiiDA-FLEUR version 2.0.0a0, AiiDA version 2.1.2