ssec-jhu / bluephos

automated computational tool streamlining the development and analysis of blue phosphorescent materials
BSD 3-Clause "New" or "Revised" License
1 stars 1 forks source link

Create tasks for example pipeline #31

Closed xiangchenjhu closed 5 months ago

xiangchenjhu commented 6 months ago

Main function refactoring: 1) Convert mixed-language components from ligand generation to neural network steps into a unified Python codebase. 2)Merge make_cauldron and join_feature into one task 3)Modify the pipeline to utilize data frames for all intermediate data exchanges(deprecated CSV files). Ensure that each task's inputs and outputs are managed with data frames for full compatibility with our Ray pipeline architecture.

Note: The bluephos_pipeline.py script operates in two modes:

Screenshot 2024-03-12 at 9 19 52 AM
xiangchenjhu commented 5 months ago

Thanks for the updates! Lets ship it! ⛵

Many Thanks!