README.md

CP2KData

Python Package to postprocess cp2k data, including cube, pdos, output files

Installation

From pip

pip install cp2kdata

From source

One can download the source code of cp2kdata by

git clone https://github.com/robinzyb/cp2kdata.git cp2kdata

then use pip to install the module from source

cd cp2kdata
pip install .

Manipulate CP2K Files

• Manipulate CP2K Output/Log Files
• Manipulate CP2K Cube Files
• Manipulate CP2K Pdos Files

Additional Features

• Plug in for dpdata

Feature Request

Any advice is welcome. If you would like to request a new feature, please open an issue in github and upload example input and output files.

Developer

set environment variable CP2KDATA_LOG_LEVEL to DEBUG to get the complete information.