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Hello, I have also encountered this problem. May I ask if you have solved it? I hope to get your help,Looking forward to your reply. |
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When I linked cp2k with dpgen, the following error occurred during the fp process,
" ### data['energies'] = cp2k_e_f.energies_list * AU_TO_EV
~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~
TypeError: unsupported operand type(s) for *: 'NoneType' and 'float'
"
However, in my cp2k single-point energy calculation task, SCF converges normally, and the force and stress tensor are also output in the output file. Similarly, I did not output the force and stress in the Cp2k Output Summary script(https://robinzyb.github.io/cp2kdata/docs/dpdata_plugin.html). I am not sure what the cause of this issue is. My dpgen (0.13.1) and dpdata (v0.2.24) versions, along with cp2k 2025.1, are all up to date. Additionally, the input and output files from one of my FP tasks are attached below. Thank you for your assistance.
file.zip
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