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OpenFF Bespokefit

OpenFF Bespokefit

Driver

Approver

Contributors

Stakeholder

Driver

Approver

Contributors

Stakeholder

@Joshua Horton

@Jeffrey Wagner

@Chaya Stern (Deactivated)

@David Mobley

Status

STARTED

Timeline

The dates on this timeline are not real!

This is a priority-view of the project and how large-scale concepts depend on different technical developments. Basically, it’s just split into

  • “Stuff that’s already done” (before Jan 2020)

  • “Stuff that’s already in progress” (overlaps Jan 30)

  • “Stuff that isn’t in progress but that we plan to complete before Sage” (stuff between Jan 30 and red line)

  • “Stuff that might be completed before Sage, but we don’t expect it to be” (overlaps red line)

  • “Stuff that we won’t consider starting until after Sage” (right of red line)

The “Conceptual” lane provides a high-level view of the functionality we will provide, in priority order. The subsequent lanes describe the discrete features that need to be added (They’ll end up roughly lining up with PRs in the different packages)

Nov2019DecJan2020FebMarAprMayJunJulAugSepOctNovDecSage
Conceptual
QCArchive
Forcebalance
OFFTK
Chemper
Fragmenter

Feature 1

Feature 2

Feature 3

Feature 4

Load the molecule into the OFFTK

Identify degrees of freedom to scan

Optional fragmentation

Design specific SMARTS

Prepare for QCArchive/fractal submission

collect results from archive

Prepare forcebalance targets

Run forcebalance

iOS app

Android app

Archive crawler

Add charge_from_molecules/other OFF opts