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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.