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Status Tracking: chemprop and ML Thermochemistry Prediction #2559

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JacksonBurns opened this issue Oct 17, 2023 · 0 comments
Open
1 task done

Status Tracking: chemprop and ML Thermochemistry Prediction #2559

JacksonBurns opened this issue Oct 17, 2023 · 0 comments
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@JacksonBurns
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Summary:

  • RMG currently uses chemprop version 0.0.1 to perform machine learning prediction of molecular thermochemistry
  • This version only supports Python version 3.7 and 3.8, so it is blocking the upgrade of RMG to Python 3.11/12
  • chemprop will be temporarily removed from RMG to allow upgrading Python versions

This was the original PR where removing chemprop was started, and was eventually folded into #2553.

The eventual re-integration of chemprop will be dependent on the first stable release of v2 (and other steps mentioned in the first linked PR) detailed in this issue:
@JacksonBurns JacksonBurns pinned this issue Oct 17, 2023
@ReactionMechanismGenerator ReactionMechanismGenerator locked and limited conversation to collaborators Oct 18, 2023
@ChrisBNEU ChrisBNEU unpinned this issue Nov 30, 2023
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