A Python package paw_structure was developed to conduct a structural analysis of ab-initio molecular dynamics simulations performed by the CP-PAW code.
Note, that the program package is still in development and especially the documentation might be subject to change and only represents the latest stable release. No guarantee can be provided for the correctness and completeness of the project.
On Unix (Linux, OS X)
- clone this repository
pip install ./paw_structure
Dependencies and packages needed for the program are also installed or updated. Administrator privilege might be necessary depending on the system in order to obtain and install the dependencies.
Documentation for the package is generated using Sphinx. Sphinx has the ability to automatically inspect the signatures and documentation strings in the extension module to generate a documentation in a variety of formats. The following commands generate HTML-based reference documentation or a PDF document using LaTex; for other formats please refer to the Sphinx manual:
cd paw_structure/docsmake htmlmake latexpdf