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Long-term: Implement automated testing of alchemical-analysis #5

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davidlmobley opened this issue Apr 23, 2015 · 0 comments

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davidlmobley commented Apr 23, 2015

We should automatically check to ensure that it works as expected with new pymbar updates.

Use cases to check:

Expanded ensemble
Independent lambda values with and without charging/vdW transformations
- with a single lambda vector
- with multiple lambda vectors
Lambda exchange
With and without calc-lambda-neighbors

davidlmobley added the enhancement label

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