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add ANI2x test against original implementation #294
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chrisiacovella
approved these changes
Oct 22, 2024
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A few minor comments.
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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).
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