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What other test systems should be added to perses.tests.testsystems?

See original GitHub issue

In #92, I introduced an alanine dipeptide test system that includes a ton of alanine-dipeptide goodness to make testing easier:

three environments: vacuum, implicit, explicit
SystemGenerators for all environments
initial Topology objects for all environments
initial positions for all environments
PointMutationProposalEngines for all environments
ThermodynamicStates for all environments
MCMCSamplers for all environments
ExpandedEnsembleSamplers for all environments
SAMSSamplers for all environments
a MultiTargetDesign test sampler

What other kinds of systems would be useful to prepare this way? Small, simple test systems we can use for quickly testing components would be useful here.

Issue Analytics

State:
Created 8 years ago
Comments:9 (7 by maintainers)

Top GitHub Comments

1reaction

pgrinawaycommented, Aug 11, 2016

Going to close this since we have a set of test systems.

0reactions

juliebehrcommented, Mar 23, 2016

Yep! Starting now

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