plot_kkr fails with kkr_imp_wc, combine_imps_wc workchains

[Irratzo]

Description

plot_kkr fails with kkr_imp_wc, combine_imps_wc workchains. It works with kkr_scf_wc workchains (plots convergence plot and structure plot). The used workchains were plotted successfully before with kkr_plot. Now the Python environment changed, and the reported error occurs.

Here is the command. This was called in a JupyterLab cell.

node=wc # structure, wc
plot_kkr(node)

Here is plot_kkr's node info output, here for a kkr_imp_wc workchain.

pk, uuid: 1967 04af6117-7876-463b-9d33-b50d06baeca1
type: <class 'aiida.orm.nodes.process.workflow.workchain.WorkChainNode'>
label: Mg:Mg
description: Impurity embeddings for machine learning: impurity workchain host-in-host
process type: aiida.workflows:kkr.imp
state: ProcessState.FINISHED

inputs:
[<Code: Remote code 'kkrhost' on claix18 pk: 1251, uuid: 4dfd4d2c-ccae-481c-a500-65dbfd9afd65>,
 <Dict: uuid: 763877cd-a740-4058-9c10-620617bce9f0 (pk: 2450)>,
 <Dict: uuid: 566ff0e2-58ea-4310-a44a-096a5de9c5aa (pk: 1290)>,
 <Code: Remote code 'voronoi' on localhost pk: 1502, uuid: 8cf8b857-db8b-46dd-893d-bbc351143128>,
 <RemoteData: uuid: e3c22a78-6e32-4db8-a19c-e3dfe13729c7 (pk: 2828)>,
 <Code: Remote code 'kkrimp' on claix18 pk: 1583, uuid: a0aa3ab7-d00d-463f-bf23-979856ba99f1>,
 <Dict: uuid: 41314c47-a2c1-4d77-86fe-79bc769c4591 (pk: 2242)>]

outputs:
[<SinglefileData: uuid: ceff90d7-8852-4b01-99fe-549efe0f0507 (pk: 3757)>,
 <Dict: uuid: 54b332f0-1aff-4229-8870-f967a3229772 (pk: 3295)>,
 <RemoteData: uuid: 2e6bc7f1-4ad1-4c22-8dd4-ec45f3b72abb (pk: 2148)>,
 <Dict: uuid: fc0707bd-4b23-4a04-9c27-989ff227aa87 (pk: 3928)>,
 <Dict: uuid: 82ebd0c5-d034-4600-bb6e-d8078bba9677 (pk: 3463)>,
 <CalcFunctionNode: uuid: 1875ca53-20db-4bb2-98fa-dba106c280a3 (pk: 3032) (aiida_kkr.tools.common_workfunctions.neworder_potential_wf)>,
 <CalcFunctionNode: uuid: ce80e8a0-791d-44ad-aca5-cd2f5c2e5baa (pk: 3756) (aiida_kkr.tools.common_workfunctions.update_params_wf)>,
 <CalcFunctionNode: uuid: f2896224-730f-4069-902b-856decb78bfe (pk: 3889) (aiida_kkr.workflows.kkr_imp.change_struc_imp_aux_wf)>,
 <CalcFunctionNode: uuid: 53fce5bd-2863-4434-a3b5-6d659ae5c7ba (pk: 3291) (aiida_kkr.tools.common_workfunctions.update_params_wf)>,
 <CalcFunctionNode: uuid: e5dd92e3-8102-4dd0-abb2-cd68b19c5d5e (pk: 3848) (aiida_kkr.tools.save_output_nodes.create_out_dict_node)>,
 <WorkChainNode: uuid: f9cc5762-08b7-4a5c-9871-ebbaf24df095 (pk: 3918) (aiida.workflows:kkr.startpot)>,
 <WorkChainNode: uuid: 21e35c48-fea1-4788-9bfc-d950fdfd1313 (pk: 2101) (aiida.workflows:kkr.gf_writeout)>,
 <WorkChainNode: uuid: f850ead0-2463-4a4b-a1a8-6fcc8ce98ffa (pk: 3911) (aiida.workflows:kkr.imp_sub)>]

exit status: 0 (None)

Here is the error message that followed, instead of the convergence plot.

---------------------------------------------------------------------------
ValueError                                Traceback (most recent call last)
Cell In[36], line 2
      1 node=wc # structure, wc
----> 2 plot_kkr(node)

File /opt/aiida-kkr/aiida_kkr/tools/plot_kkr.py:391, in plot_kkr.__init__(self, nodes, **kwargs)
    389     show()
    390 elif nodes is not None:
--> 391     self.plot_kkr_single_node(nodes, **kwargs)
    393     display = kwargs.get('display', True)
    394     if display and self.sview is not None:  #self.classify_and_plot_node(nodes, return_name_only=True)=='struc':

File /opt/aiida-kkr/aiida_kkr/tools/plot_kkr.py:465, in plot_kkr.plot_kkr_single_node(self, node, **kwargs)
    462     self.print_clean_inouts(node)
    464 # classify node and call plotting function
--> 465 self.classify_and_plot_node(node, silent=silent, **kwargs)
    467 if not noshow:
    468     from matplotlib.pyplot import show

File /opt/aiida-kkr/aiida_kkr/tools/plot_kkr.py:530, in plot_kkr.classify_and_plot_node(self, node, return_name_only, **kwargs)
    528     if return_name_only:
    529         return 'imp'
--> 530     self.plot_kkrimp_wc(node, **kwargs)
    531 elif node.process_label == u'kkr_imp_sub_wc':
    532     if return_name_only:

File /opt/aiida-kkr/aiida_kkr/tools/plot_kkr.py:1071, in plot_kkr.plot_kkrimp_wc(self, node, **kwargs)
   1069 sub_wf = [i.node for i in node.get_outgoing(node_class=kkr_imp_sub_wc).all()]
   1070 if len(sub_wf) > 0:
-> 1071     self.plot_kkrimp_sub_wc(sub_wf[0], **kwargs)

File /opt/aiida-kkr/aiida_kkr/tools/plot_kkr.py:1111, in plot_kkr.plot_kkrimp_sub_wc(self, node, **kwargs)
   1108 else:
   1109     ptitle = f'pk= {node.pk}'
-> 1111 self.make_kkrimp_rmsplot(rms_all, stot_all, pks_all, rms_goal, ptitle, **kwargs)

File /opt/aiida-kkr/aiida_kkr/tools/plot_kkr.py:1146, in plot_kkr.make_kkrimp_rmsplot(self, rms_all, stot_all, pks_all, rms_goal, ptitle, **kwargs)
   1144 reorder_rms = array(pks_all).argsort()
   1145 rms, niter_calcs, stot = [], [0], []
-> 1146 for i in array(rms_all)[reorder_rms]:
   1147     rms += list(i)
   1148     niter_calcs.append(len(i) - 0.5)

ValueError: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.

System & version info.

"iffaiida" is a JupyterHub service. Jupyter and the Python env run inside an Ubuntu Docker container. The used Python environment complete version info is here.

# system info
$ cat /etc/iffaiida-release

BRANCH=master
HOST=iffaiida
IMAGE=iffaiida/aiida-v2
VERSION=2023.05.25

# version info
$ which python
$ python --version
$ pip list | grep -e "aiida-core" -e "masci-tools" -e "aiida-kkr"

/opt/aiida-kernel/bin/python
Python 3.8.10
aiida-core                        2.3.0       /opt/aiida-core
aiida-kkr                         2.0.0       /opt/aiida-kkr
masci-tools                       0.15.0      /opt/masci-tools

JuperLab Version 3.6.0rc0