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SimStore: Fix issue with internalized snapshot box vectors - #1086
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dwhswenson merged 2 commits intoOct 31, 2021
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@@ Coverage Diff @@
## master #1086 +/- ##
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Coverage 81.56% 81.56%
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Files 140 140
Lines 15451 15452 +1
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+ Hits 12603 12604 +1
Misses 2848 2848
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This fixes a bug when using
engines.features.box_vectorsin SimStore. Previously, these were not saved.As far as I can tell, this bug only occurs if you are using the internalized Gromacs snapshots, introduced in #933, and storing them with the new SimStore storage system. (However, it could be an issue for engines that aren't included in core OPS.) The OpenMM engine uses a box vectors feature in
engines.features.staticsand the Gromacs engine uses a box vectors feature inengines.external_snapshots.features.box_vectors, so neither of these are affected. I only found this bug when I was going to suggest using SimStore + internalized snapshots as part of a user question that came up today. It seems that I overlooked this feature when adding SimStore storage support.New tests fail without the (simple) fix in the feature file and pass with the fix.