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Add tests and README for batch relaxation #75

Merged
merged 6 commits into from
Jan 7, 2025
Merged

Add tests and README for batch relaxation #75

merged 6 commits into from
Jan 7, 2025

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ClaudioZeni
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@ClaudioZeni ClaudioZeni commented Jan 7, 2025 •
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This PR:

  1. Adds batch_relaxation_example.rst to docs/examples
  2. Removes the WARNING message inside predict_properties in src/mattersim/forcefield/potential.py, replacing it with a comment in the file
  3. Adds the batch relaxation example to docs/examples/examples.rst
  4. Adds tests for the batch relaxation

@ClaudioZeni ClaudioZeni marked this pull request as ready for review January 7, 2025 13:36
@ClaudioZeni ClaudioZeni self-assigned this Jan 7, 2025
@ClaudioZeni ClaudioZeni added the documentation Improvements or additions to documentation label Jan 7, 2025
@yanghan234 yanghan234 merged commit 0621694 into main Jan 7, 2025
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@yanghan234 yanghan234 deleted the tests_and_readme_for_batch_relaxer branch January 7, 2025 14:42
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@yanghan234 yanghan234 yanghan234 approved these changes

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