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ASE property assertion error #308

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PythonFZ opened this issue Jul 27, 2024 · 0 comments
Closed

ASE property assertion error #308

PythonFZ opened this issue Jul 27, 2024 · 0 comments

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@PythonFZ
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PythonFZ commented Jul 27, 2024

Issue with ASE calculator:

│ /data/fzills/miniconda3/envs/ips/lib/python3.10/site-packages/ase/calculators/singlepoint.py:25  │
│ in __init__                                                                                      │
│                                                                                                  │
│    22 │   │   Calculator.__init__(self)                                                          │
│    23 │   │   self.results = {}                                                                  │
│    24 │   │   for property, value in results.items():                                            │
│ ❱  25 │   │   │   assert property in all_properties, property   

AssertionError: energy_ensemble

This also includes forces_ensemble and probaly stress?

@PythonFZ PythonFZ changed the title kind:shallow ASE property assertion error Jul 27, 2024
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