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Have tests that check that the outputs of the SetupUnit are sensible and expected #35

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IAlibay opened this issue Sep 24, 2024 · 0 comments

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IAlibay commented Sep 24, 2024

Here, the following would be nice:

Basic regression tests (check the files exist and match a snapshot of the files that have been saved)
Check that the gro file has the right atoms and residue names
Check that the top file has expected contents (reload into interchange maybe and check the interchange object still holds up?)
Check that you have the right MDP files & contents.

hannahbaumann added this to the MVP milestone

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