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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

    Github link macro
    linkhttps://github.com/openforcefield/2021-bespokefit-workshop/releases/tag/2021.09.07.0

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

Code Block
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

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Decisions