calphy

Python library and command line tool for calculation of free energies.

Installation, examples and documentation

Read the calphy installation instructions and documentation including examples here.
For a description of the methods and algorithms implemented in calphy, please see the associated publication.
For a set of examples presented in the calphy publication, please see here.

If you find calphy useful, please consider citing:
Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. “Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021
DOI: 10.1103/PhysRevMaterials.5.103801

Download bibtex here

Name		Name	Last commit message	Last commit date
Latest commit History 389 Commits
.github/workflows		.github/workflows
calphy		calphy
docs		docs
examples		examples
notebooks		notebooks
tests		tests
.bumpversion.cfg		.bumpversion.cfg
.gitignore		.gitignore
.gitlab-ci.yml		.gitlab-ci.yml
LICENSE		LICENSE
README.md		README.md
environment-nolammps.yml		environment-nolammps.yml
environment.yml		environment.yml
requirements.txt		requirements.txt
setup.py		setup.py