v2.0.5

2.0.5

A small release fixing a few issues.

Changes

• Adds a Nix build for MD-SAPT
• Cleans up the CLI message by putting the authors on a new line
• updates openmm import to remove deprecation warning

v2.0.4

Whats Changed

• Add detailed variable descriptions to MD-SAPT inputs created by mdsapt generate

v2.0.3 release

What's Changed

• Fix the package build by @ifd3f in #46

Full Changelog: v2.0.2...v2.0.3

v2.0.3-rc1

What's Changed

• Fix the package build by @ifd3f in #46

This is a release candidate because I'm not sure if it will be accepted by conda-forge.

Full Changelog: v2.0.2...v2.0.3-rc1

v2.0.2

This update specifies the license as GPL-3.0-or-later.

v2.0.1

This patch updates config to remove uses of deprecated tools from pydantic.

v2.0.0

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

v2.0.0-beta

2.0 Beta

A beta release of 2.0 that overhauls the project interface and adds new features.

changes:

• replace Optimizer with a functional interface
• replace InputReader with Config allowing for more detailed, modular, and verifiable configurations
• add DockingSAPT which analyzes different protein topologies

v1.1.0

MD-SAPT 1.1.0

The first update to MD-SAPT full release. It is a smaller update, but adds important fixes.

Features

• SAPT now broken down by type (induction, electrostatic, etc) in results
• Jobs now load multithreaded
• Docs improvements

v1.0.0

MD-SAPT Full Release

Features

• Supports for running SAPT between standard amino acids and ligands
• Allows users to control which SAPT method and basis used
• Viewer object allows for Jupyter Notebooks

Limitations

• Does not support non-standard amino acids