QM_scripts

The scripts available in this repository are useful to analyze the output of cp2k calculations or also to set-up tedious molecular mechanics inputs within cp2k.

Installation

• Download miniconda for python3: miniconda (also you can install the complete anaconda version).
• Install according to: installConda.
• Reopen terminal (or type source ~/.bashrc).
• Create a new virtual environment using the following commands: conda create -n qm_scripts
• Activate the new virtual environment source activate qm_scripts

To exit the virtual environment type source deactivate.

Package installation

Type in your terminal,

source activate qm_scripts

Then

pip install qm_scripts

Now you are ready to use qm_scripts

Notes:

Once the libraries and the virtual environment are installed, you only need to type source activate qmflows each time that you want to use the software.