2021_11_09 BespokeFit docs discussion

Current status

• One last API change, then stability: Aim this week

API

• Stability promises? Not yet, but we’ll try, initial release on Conda Forge probably 0.1.0

• Distinction between private and public? __all__?

  • openff.bespokefit.schema.results and schema.fitting are user-facing, other openff.bespokefit.schema modules are building blocks which are public but will be used via results/fitting

  • Docstrings do not signify something should be documented, __all__ does

  • bespokefit.tests and bespokefit.utilities are private

Installation

• conda forge timeline? Soon - after last API change (above)

  • Psi4 + ambertools on Mac doesn’t play nice - use openeye or wait

• Readme installation instructions

Key features

• Caching might catch people out

• QC stuff installed externally to Conda environment

Other stuff

• Rename repo to openff-bespokefit

• master -> main before its too late? Yes

• ReadTheDocs? Yes, after renames above