wolverton-research-group / qmpy

A suite of computational materials science tools.
https://oqmd.org
MIT License
129 stars 45 forks source link

qmpy

Build Status PyPI version

A toolkit for storing crystal structure data, automating density-functional calculations, handling computational resources and performing thermodynamic analysis. qmpy is used to run and maintain the Open Quantum Materials Database (oqmd.org).

Install qmpy with pip:

pip install qmpy

For more complete documentation, see: https://static.oqmd.org/static/docs/index.html