Metadata-Version: 2.4
Name: calphy
Version: 2.1.1
Summary: free energy calculation for python
Author: Yury Lysogorskiy, Ralf Drautz
Author-email: Sarath Menon <sarath.menon@ruhr-uni-bochum.de>
License-Expression: LicenseRef-ASL-1.0
Project-URL: Homepage, https://github.com/ICAMS/calphy
Project-URL: Documentation, https://calphy.org
Project-URL: Repository, https://github.com/ICAMS/calphy
Keywords: calphy,free energy,molecular dynamics,LAMMPS
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy>=2
Requires-Dist: pandas
Requires-Dist: matplotlib
Requires-Dist: pyarrow
Requires-Dist: pyyaml
Requires-Dist: mendeleev
Requires-Dist: tqdm
Requires-Dist: scipy
Requires-Dist: pydantic>=2.3.0
Requires-Dist: pyscal3
Provides-Extra: test
Requires-Dist: pytest>=7; extra == "test"
Provides-Extra: materials-project
Requires-Dist: mp_api; extra == "materials-project"
Provides-Extra: library
Requires-Dist: pylammpsmpi>0.4.1; extra == "library"
Dynamic: license-file

# calphy

`calphy`(pronounced _cal-phee_) is a Python library and command line tool for calculation of free energies. It uses [LAMMPS](https://www.lammps.org/) as the molecular dynamics driver to enable calculation of free energies using thermodynamic integration in a completely automated and efficient manner. The various methods that calphy can perform are:

- <img src="https://render.githubusercontent.com/render/math?math=F(V_i,T_i)"> and <img src="https://render.githubusercontent.com/render/math?math=G(P_i,T_i)"> for both solid and liquid phases at the given thermodynamic conditions using [non-equilibrium Hamiltonian interpolation](https://linkinghub.elsevier.com/retrieve/pii/S0927025615007089).
- <img src="https://render.githubusercontent.com/render/math?math=F(T_i \to T_f)"> and <img src="https://render.githubusercontent.com/render/math?math=G(T_i \to T_f)">, temperature dependence of Gibbs and Helmholtz free energies using the [reversible scaling](https://link.aps.org/doi/10.1103/PhysRevLett.83.3973) approach.
- Calculation of solid-solid or solid-liquid phase transition temperatures.
- Calculation of specific heat <img src="https://render.githubusercontent.com/render/math?math=c_P(T)"> as a function of temperature.
- Calculation of <img src="https://render.githubusercontent.com/render/math?math=F(x, T)"> and <img src="https://render.githubusercontent.com/render/math?math=G(x, T)"> for multicomponent systems using [alchemical transformations](https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.103801).
- [Upsampling calculations](https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.103801).

Calphy works with all [interatomic potentials implemented in LAMMPS](https://docs.lammps.org/pairs.html) and can obtain reliable results with low error bars in as low as 50 ps of simulation time with less than 3000 atoms. More information about the methods in calphy can be found in the [associated publication](https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.103801).

## Installation, examples and documentation

- Read the `calphy` installation instructions and documentation including examples [here](https://calphy.org/).

- For a description of the methods and algorithms implemented in `calphy`, please see the [associated publication](https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.103801).

- For a set of examples presented in the `calphy` publication, please see [here](https://github.com/srmnitc/calphy-publication-examples).
 
## Citing calphy

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

Download bibtex [here](https://journals.aps.org/prmaterials/export/10.1103/PhysRevMaterials.5.103801?type=bibtex&download=true)


## License

calphy is published and distributed under the **Academic Software Licence v1.0 (ASL)**,
a reciprocal licence whose core terms match the GNU GPLv2 but which permits
**academic non-commercial use only**. It is an available-source, not an open-source,
licence. See [LICENSE](LICENSE) for the full terms.

If you intend to use calphy commercially, you need a separate commercial licence.
Please contact <sarath.menon@ruhr-uni-bochum.de> to enquire about commercial use rights.

Releases up to and including 2.0.1 were distributed under a split ASL / BSD-3-Clause
licence (and earlier releases under the GNU GPL). Those grants continue to apply to
the versions they were published with; from 2.1.0 onwards calphy is ASL only.

Note that calphy drives [LAMMPS](https://www.lammps.org/), which is licensed
separately under the GNU GPLv2. calphy does not include LAMMPS.


[![Anaconda-Server Badge](https://anaconda.org/conda-forge/calphy/badges/installer/conda.svg)](https://conda.anaconda.org/conda-forge)

[![PyPI version](https://badge.fury.io/py/calphy.svg)](https://badge.fury.io/py/calphy)
