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pyiron / atomistics

Interfaces for atomistic simulation codes and workflows
https://atomistics.readthedocs.io/
BSD 3-Clause "New" or "Revised" License
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Add Edit button to documentation #262

Closed jan-janssen closed 2 months ago

jan-janssen commented 2 months ago 
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ERROR: test_calc_evcurve (tests.test_ase_interface.test_evcurve_ase_matgl.TestEvCurve.test_calc_evcurve)
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Traceback (most recent call last):
  File "/usr/share/miniconda3/envs/my-env/lib/python3.11/site-packages/matgl/utils/io.py", line 212, in load_model
    return cls_.load(fpaths, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/usr/share/miniconda3/envs/my-env/lib/python3.11/site-packages/matgl/utils/io.py", line 129, in load
    model = cls(**d)
            ^^^^^^^^
TypeError: Potential.__init__() got an unexpected keyword argument 'calc_magmom'

The above exception was the direct cause of the following exception:

Traceback (most recent call last):
  File "/home/runner/work/atomistics/atomistics/tests/test_ase_interface/test_evcurve_ase_matgl.py", line 25, in test_calc_evcurve
    ase_calculator = M3GNetCalculator(matgl.load_model("M3GNet-MP-2021.2.8-PES"))
                                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/usr/share/miniconda3/envs/my-env/lib/python3.11/site-packages/matgl/utils/io.py", line 214, in load_model
    raise ValueError(
ValueError: Bad serialized model or bad model name. It is possible that you have an older model cached. Please clear your cache by running `python -c "import matgl; matgl.clear_cache()"`

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