2021-09-07 BespokeFit meeting notes

Date

Sep 7, 2021

Participants

  • @Jeffrey Wagner

  • @Joshua Horton

Discussion topics

Item

Notes

Item

Notes

Notebook

  • Data files

    • JH uploaded new version of notebook repo w/ data

  • XTB portion?

    • JH uploaded new version of notebook repo w/ XTB portion

  • JW – Once the final changes are pushed to master, please update the env.yaml to have the pip line point to the exact commit, rather than master itself. This will make things easier to reproduce later.

    • Done by JH

  • JW made release of workshop notebook here

  • JW made one-off conda pacakge required for constructor/single file installer build using

package: name: openff-bespokefit version: 2021.09.07 source: git_url: https://github.com/openforcefield/bespoke-fit.git git_tag: 27c4904 build: preserve_egg_dir: True number: 0 # Build number and string do not work together. #string: py{{ py }}_a1 # Alpha version 1. skip: True # [win or py27 or py35] noarch: python script: - ${PYTHON} -m pip install . extra: #force_upload: True upload: main # Upload to anaconda with the "main" label. requirements: build: - python - pip run: - python

Talk

  • No further questions/feedback. It’ll be important to tell people to start executing the notebook before the talk, and to get past the intentionally-erroring cell beforehand

Action items

Decisions