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pyiron / atomistics

Interfaces for atomistic simulation codes and workflows
https://atomistics.readthedocs.io/
BSD 3-Clause "New" or "Revised" License
2 stars 3 forks source link

Update Matgl #263

Closed jan-janssen closed 1 month ago

jan-janssen commented 2 months ago

Summary by CodeRabbit

jan-janssen commented 2 months ago 
DGL backend not selected or invalid.  Assuming PyTorch for now.
E
======================================================================
ERROR: test_calc_evcurve (tests.test_ase_interface.test_evcurve_ase_matgl.TestEvCurve.test_calc_evcurve)
----------------------------------------------------------------------
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()"`

----------------------------------------------------------------------
jan-janssen commented 2 months ago

The models online changed, that is why the MatGL tests fail. https://github.com/materialsvirtuallab/matgl/pull/242 I guess we just have to wait for them to release a new version.

coderabbitai[bot] commented 1 month ago

Walkthrough

The recent update focuses on upgrading the matgl dependency from version 0.9.2 to 1.1.1 within the .ci_support/environment-matgl.yml file. This change ensures compatibility with the latest features and improvements in the matgl package.

Changes

File Change Summary
.ci_support/environment-matgl.yml Upgraded matgl version from 0.9.2 to 1.1.1

🐰✨ In the land of code so bright, Matgl's version took a flight, From nine-two to one-one-one, New features and fixes, oh what fun! Our CI's now up to date, With dependencies first-rate! 🐇💻

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