Install guide

Installation

The easy way

The esiest way to get started is using the pixi package manager. It will automatically install python and all needed depencies for you.

Install the pixi package manager for Python.

powershell -ExecutionPolicy ByPass -c "irm -useb https://pixi.sh/install.ps1 | ie

After installation, open your working directory for you project in the terminal and run the following command:

pixi init
pixi add anypytools
pixi install

This will create a virtual python environment in that folder and install the AnyPyTools package. Likwise, you can add other depedencies to the virtual environment (e.g. pixi add jupyter pandas). All dependencies are tracked in the pixi.yaml file which can also be edited manually.

You can now activate the virtual environment with pixi shell and run your scripts. Otherwise, you can prefix your commands with pixi run to run them in the virtual environment, e.g. pixi run python myscript.py.

Controling the version of AnyBody used by AnyPyTools

The clever part of using a package manger like pixi is that you can also control which version of the AnyBody is used by AnyPyTools.

A light gui-less version of AnyBody exists as conda-packages. Hence, we can install a specific version of AnyBody into our virtual environment.

To do this we first need to add the anybody channel to our project.

pixi project channel add anybody` 

Then we can install a specific version of AnyBody console application.

pixi add anybodycon=8.0.4

Now all simulations executed with AnyPyTools in this project will use the specified version of AnyBody, regardsless of what is installed on the host system.

Note

You still need valid AnyBody license to run the simulations with the AnyBody Conda packages.