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openmm / openmm-ml

High level API for using machine learning models in OpenMM simulations
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How should we document this repo? #2

Open jchodera opened 3 years ago

jchodera commented 3 years ago

@peastman @giadefa : Any thoughts on how we should document this repository?

Would we want the API docs to be hosted in a separate location on the openmm.org site? Do we want docs besides the API docs?

For projects within the lab, we typically use readthedocs, and combine getting started guides, tutorials, and API docs in one place, as in openmmtools.

We should pull in Josh Mitchell into this discussion as well once he's onboard.

peastman commented 3 years ago

The documentation doesn't necessarily need to match the code organization. For technical reasons, we have separate repositories for NNPOps, OpenMM-Torch, OpenMM-ML, etc. But probably we want unified documentation in one place describing how to use ML potentials in OpenMM. The might be best as a chapter in the user guide.

jchodera commented 3 years ago

The might be best as a chapter in the user guide.

That sounds fine for opemmm-torch, openmm-ml, and openmm-tensorflow, but where would the API docs go? Could we coalesce those in the main Python API docs? Will that be hard to automate?

NNPOps documentation should remain separate if we want this library to be a community library that can be used in multiple tools/frameworks/simulation codes.

peastman commented 3 years ago

Will that be hard to automate?

Maybe? That's something to investigate.