pgm

Welcome to the documentation of pgm.

Note

This package has been published on Computers in Physics journal online here.

Please cite this article as: Hongjin Wang, Jingyi Zhuang, Zhen Zhang, Qi Zhang, Renata M. Wentzcovitch, pgm: A Python package for free energy calculations within the phonon gas model, Computer Physics Communications (2023), Volume 291, 2023, 108845, https://doi.org/10.1016/j.cpc.2023.108845.

If you encounter any questions or issues while using the package, please do not hesitate to contact the authors: Hongjin Wang (hw2626@columbia.edu), and Jingyi Zhuang (jz2907@columbia.edu).

Contents

pgm is a code tool to calculate thermodynamic properties of matter using phonon gas model (PGM).

For users

• Installation
• Command Line Tools
• Input Files
• Output Files
• Examples
• Frequently asked questions (FAQ)

For developers

• API Documentation

Indices and tables

• Index

• Module Index

• Search Page