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@ALescoulie ALescoulie released this 15 Oct 03:55
· 53 commits to master since this release
v2.0.0
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Learn about vigilant mode.

2.0.0

A major overhaul of MD-SAPT adding several new features, and simplifying the code base.

Features:

  1. DockingSAPT class for analyzing a topology with several ligands or poses
  2. Improved Config parsing using Pydantic
  3. A command line interface
  4. Simplified interface removing the need to create a Optimizer object
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