AnyPyTools’ documentation!

AnyPyTools is a toolkit for working with the AnyBody Modeling System from Python.

Don’t panic

Its main purpose is to launch AnyBody simulations and collect results. It has a scheduler to launch multiple instances of AnyBody, utilising computers with multiple cores. AnyPyTools makes it easy to do parameter and sensitivity and many other things which is not possible directly within the AnyBody Modeling System.

Installation

See the install guide for more details and how the pixi package manager can be used to also manage the version of AnyBody which is used.

pixi

pixi init
pixi add anypytools

pypi

pip install anypytools

conda

conda config --add channels conda-forge
conda install anypytools

Guides

The guides walks you though how to use AnyPyTools to automate AnyBody Simulations.

• Getting Started with AnyPyTools

• Creating AnyScript Macros

• Working with data from AnyBody

• Batch processing

• Advanced Examples

• Tips & Trics for anypytools

API Documenation

• PyTest plugin for testing AnyBody models

• API reference

How to cite?

If you use the library for publications please cite as:

See also

Lund et al., (2019). AnyPyTools: A Python package for reproducible research with the AnyBody Modeling System. Journal of Open Source Software, 4(33), 1108, https://doi.org/10.21105/joss.01108

Development

Contributions and feedback to AnyPyTools is greatly appreciated! If you would like to contribute, it is as easy as forking the repository on GitHub, making your changes, and issuing a pull request. If you have any questions about this process don’t hesitate to ask.

See the Developer’s Guide for more information about contributing.

• Contributing
• Changelog

If you have questions or comments, please contact the author directly, or open a new issue on GitHub