2021-03-05 Bespokefit environment creation Meeting notes

Owned by Jeffrey Wagner, created
Mar 05, 2021
1 min read

Date

Mar 5, 2021

Participants

  • @Jeffrey Wagner

  • @Joshua Horton

  • @Trevor Gokey

  • @Joshua Horton

Goals

  • Figure out a command sequence to set up a bespokefit environment

Discussion topics

Item

Notes

Item

Notes

Getting bespoke workflow working

  • Some work on the exact environment creation settings – It requires the following command: conda create --name bespokefit11 -c conda-forge -c omnia -c omnia/label/rc -c openeye openff-qcsubmit chemper fragmenter openeye-toolkits forcebalance openforcefield==0.8.0 pydantic==1.7.2

  •  

General complications in environment creation

  • Fragmenter requires old OpenEye, OFF Toolkit requires new

    • This is both because of

      • the molecule/aromaticity sanitization change

      • because of the silent deprecation of ELF10 WBOs in openeye-toolkits >= 2020

        • Chaya has probably opened an issue wit OpenEye about this

  • Jeff will follow up with Chaya to try and figure out valid version of oepneye toolkit to use with fragmenter

  • Jeff will email openeye cstomer support to ask about getting ELF10 WBOs back.



Action items

Decisions