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add ANI2x test against original implementation #294

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merged 10 commits into from
Oct 23, 2024
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@wiederm wiederm commented Oct 22, 2024

Pull Request Summary

This PR adds a test that uses the original ANI2x parameters and checks if the modelforge implementation returns the same output.

There is also one additional change to deciding if the pairlist should contain unique or all interactions: this was done previously by passing a control parameter to the PotentialFactory class. This PR changes this and makes this decision based on the potential name. This is much more robust in my opinion (Note: the ANI architecture returns the same output whether unique or all pairs are passed, so that is not a big issue).

Key changes

  • Refactor ANI2x implementaiton
  • Bugfix for energy addition

Pull Request Checklist

  • PR is ready for review

@wiederm wiederm self-assigned this Oct 22, 2024
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codecov-commenter commented Oct 22, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 85.10%. Comparing base (d6be993) to head (9a7cbdd).
Report is 11 commits behind head on main.

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A few minor comments.

@wiederm wiederm disabled auto-merge October 23, 2024 12:03
@wiederm wiederm merged commit e844669 into main Oct 23, 2024
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@wiederm wiederm deleted the ref-add-ani2x-test branch October 23, 2024 12:03
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3 participants