Installation

Currently, the installation is done only using the GitHub repository. Updated instructions will be added once the toolbox is added to MDAKits.

Vitual environment

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We strongly recommend the creation of a virtual environment with conda

conda create --name twod
conda activate twod

Tip

conda create command creates a conda environment named twod and conda activate command starts environment in your terminal. Whenever you close your terminal, you need to use activate command again to restart environment.

Installation with pip

We provide an easy way to install our package through pip as follows

pip install twod-analysis-kit

Installation from github (Developer version)

Download the repository and go into the directory twdanalysis:

git clone https://github.com/monjegroup/twod-analysis-kit.git
cd twod-analysis-kit

Inside the directory, install the development and documentation dependencies:

conda env update --name twod --file devtools/conda-envs/test_env.yaml
conda env update --name twod --file docs/requirements.yaml

Finally, build the current version via pip command

pip install -e .

To check for the latest version of the repositoy, navigate to the twoanalysis directory and run:

git pull