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cole-group / FEgrow

An Open-Source Molecular Builder and Free Energy Preparation Workflow
https://cole-group.github.io/FEgrow/
MIT License
115 stars 19 forks source link

Daskify rlist #69

Closed bieniekmateusz closed 3 months ago

bieniekmateusz commented 4 months ago

The major upgrade that changes the interface a little bit, and introduces a new class, ChemSpace. It also introduces active learning.

bieniekmateusz commented 3 months ago

Testing has been completed for the version 2.0.0