glotzerlab / hoomd-examples

HOOMD-blue example scripts.
BSD 3-Clause "New" or "Revised" License
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Workflow tutorial. #57

Closed joaander closed 2 years ago

joaander commented 2 years ago

Description

Add a tutorial that teaches how to use HOOMD-blue in workflows defined by signac-flow. Also describes and demonstrates how to build restartable jobs in this framework.

Resolves: #41 References: #13

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joaander commented 2 years ago

Note, running some of these tutorial notebooks requires https://github.com/glotzerlab/hoomd-blue/pull/1193

b-butler commented 2 years ago

Very clean implementation. I left some comments on different signac features and conventions. The aggregate operation was very clean and simple. :+1: