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mosdef-hub / mbuild

A hierarchical, component based molecule builder
https://mbuild.mosdef.org
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Update HOOMD-blue glue for v3.0 #696

Closed mattwthompson closed 2 years ago

mattwthompson commented 4 years ago

Describe the behavior you would like added to mBuild HOOMD-blue will soon go through a sizeable API change to v3.0. See the tag here. We should probably check in once in a while to make sure our workflows aren't broken when it is released, and also consider pinning >=3.0 then.

Describe the solution you'd like Updating functions like create_hoomd_simulation as per the API changes

Describe alternatives you've considered None, and waiting for breaking changes to be released is something we should avoid given the heads-up we have

Additional context Tagging @joaander @jennyfothergill @chrisjonesBSU

joaander commented 4 years ago

Going forward are we going to support both create_hoomd_simulation in mbuild and a metadata/file based solution in the new backend? If so, should we share code between the solutions so there is no duplication of effort? @b-butler @bdice.

mattwthompson commented 4 years ago

Long-term this should only exist in the backend; however we have for a few years now used mbuild/formats as a staging ground for various glue (but going from ParmEd to whatever engine object/file). I think supporting them both, with whatever duplicated code, is the best approach now

CalCraven commented 2 years ago

Close with #698