Installation

ShakeNBreak can be installed using pip:

pip install --user shakenbreak

Alternatively if needed, it can also be installed from conda with:

conda install -c conda-forge shakenbreak

If using VASP, in order for ShakeNBreak to automatically generate the pseudopotential input files (POTCARs), your local VASP pseudopotential directory must be set in the pymatgen configuration file $HOME/.pmgrc.yaml as follows:

PMG_VASP_PSP_DIR: <Path to VASP pseudopotential top directory>

Within your VASP pseudopotential top directory, you should have a folder named POT_GGA_PAW_PBE which contains the POTCAR.X(.gz) files (in this case for PBE POTCARs). Please refer to the doped Installation docs if you have difficulty with this.

Note

The font Montserrat (Open Font License) will be installed with the package, and will be used by default for plotting. If you prefer to use a different font, you can change the font in the matplotlib style sheet (in shakenbreak/shakenbreak.mplstyle).

Developer’s installation (optional)

For development work, ShakeNBreak can also be installed from a copy of the source directory:

1. Download ShakeNBreak source code using the command:

   git clone https://github.com/SMTG-Bham/ShakeNBreak
   

2. Navigate to root directory:

   cd ShakeNBreak
   

3. Install the code with the command:

   pip install -e .
   

   This command tries to obtain the required packages and their dependencies and install them automatically.