zqhuang2014 / cpti

a workflow to do constant potential thermodynamic integration in VASP

CPTI-generator

a workflow to do constant potential thermodynamic integration (CPTI) in VASP

Download and Install

CPTI-generator only supports Python 3.6 and above.

One can download the source code of cpti by

git clone https://github.com/Yanggang-Wang-Group/CPTI.git

then you may install CPTI-generator easily by:

cd cpti
pip install --user .

With this command, the dpgen executable is install to $HOME/.local/bin/dpgen. You may want to export the PATH by

export PATH=$HOME/.local/bin:$PATH

To test if the installation is successful, you may execute

cpti -h

Workflows and usage

CPTI-generator currently contains the two main functions:

• cpti run: Main process of the Generator.
• cpti init_conf : Generating a series of configuration along a reaction coordinate. For detailed usage and parameters, please check it out by cpti run -h and cpti init_conf -h in shell.

Examples

• Run
• init_conf