Installation

This page goes through the steps for installing the required packages to use the Amber plugin for AiiDA.

Python Virtual Environment

We recommend setting up a Python virtual environment via Conda, which can be installed by downloading the relevant installer here. If you’re using Linux, install conda via the terminal with:

bash Miniconda3-latest-Linux-x86_64.sh

Then add the conda path to the bash environment by appending the following to your .bashrc file:

export PATH="~/miniconda3/bin:$PATH"

Options for AiiDA Installation

Our AiiDA plugin has been tested with AiiDA v2.4.0, we recommend to install this version of AiiDA in a conda environment. If you are using a linux OS, execute the following in the terminal, which installs AiiDA via an initial mamba installation

conda install -c conda-forge mamba
mamba create --name aiida-2.4.0 -c conda-forge aiida-core=2.4.0 aiida-core.services=2.4.0

Plugin Installation

To install the AiiDA-amber plugin, activate the conda environment created previously and install our plugin via Pip,

conda activate aiida-2.4.0
pip install aiida-amber

Alternative Installation via Conda

The AiiDA-Amber plugin is also available via the CCPBioSim Anaconda channel.

To install using Conda:

conda activate aiida-2.4.0
conda install -c CCPBioSim aiida-amber

Or using mamba:

mamba install -c CCPBioSim aiida-amber