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Fix examples/Calculating MLIP properties.ipynb using ML-relaxed structure for next model in loop #23

Merged
merged 3 commits into from
May 13, 2024
Merged

Fix examples/Calculating MLIP properties.ipynb using ML-relaxed structure for next model in loop #23

merged 3 commits into from
May 13, 2024

Commits on May 12, 2024

  1. Modified the location of loading structure 

    I think the correct code logic here is reloading the initial structure for each uMLIPs to do a series of calculations. But in the previous codes, CHGNet used the final structure relaxed by M3GNet.

Signed-off-by: Runze Liu <146490083+rul048@users.noreply.github.com>
    @rul048
    rul048 authored May 12, 2024
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Commits on May 13, 2024

  1. add MACE to examples/Calculating MLIP properties.ipynb 

    bump pre-commit hooks and enable ruff on ipynb files and docstring code
    @janosh
    janosh committed May 13, 2024
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  2. unpin dgl and matgl in CI deps

    @janosh
    janosh committed May 13, 2024
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