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

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merged 3 commits into from
May 13, 2024

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@rul048 rul048 commented May 13, 2024

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.

Summary

Major changes:

  • feature 1: ...
  • fix 1: ...

Todos

If this is work in progress, what else needs to be done?

  • feature 2: ...
  • fix 2:

Checklist

  • Google format doc strings added. Check with ruff.
  • Type annotations included. Check with mypy.
  • Tests added for new features/fixes.
  • If applicable, new classes/functions/modules have duecredit @due.dcite decorators to reference relevant papers by DOI (example)

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

pip install -U pre-commit
pre-commit install

rul048 and others added 2 commits May 11, 2024 20:35
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>
bump pre-commit hooks and enable ruff on ipynb files and docstring code
@janosh janosh changed the title Modified the location of loading structure Fix examples/Calculating MLIP properties.ipynb using ML-relaxed structure for next model in loop May 13, 2024
@janosh janosh added docs Improvements or additions to documentation fix Bug fix labels May 13, 2024
@janosh janosh merged commit c4d22f0 into materialsvirtuallab:main May 13, 2024
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