a workflow to do constant potential thermodynamic integration (CPTI) in VASP
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
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 bycpti run -h
andcpti init_conf -h
in shell.