Metadata-Version: 2.1
Name: occuprob
Version: 0.1.0
Summary: A tool for calculating occupation probabilities and ensemble-averaged properties via the superposition approximation.
Author: Luis Galvez
Author-email: luisegalvezg@gmail.com
License: MIT
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Requires-Python: >=3.7
Description-Content-Type: text/markdown
License-File: LICENSE

OccuProb
==============================
[//]: # (Badges)
[![GitHub Actions Build Status](https://github.com/luis-galvez/occuprob/workflows/CI/badge.svg)](https://github.com/REPLACE_WITH_OWNER_ACCOUNT/occuprob/actions?query=workflow%3ACI)


OccuProb is a tool for calculating occupation probabilities and ensemble-averaged properties via the superposition approximation.

## Quickstart
### Installation
The latest stable release can be installed via pip:
```
pip install occuprob
```
### Usage
OccuProb can be used as an API or through its basic command-line interface (CLI).

The detailed documentation including examples can be found at https://occuprob.readthedocs.io/

## References
OccuProb is based on the following works:
* [1] Wales, D.
Properties of the Landscape. In *Energy Landscapes: Applications to Clusters, Biomolecules and Glasses*;
Cambridge Molecular Science; Cambridge University Press: Cambridge, 2004; pp 364–433.
[10.1017/CBO9780511721724.008](https://doi.org/10.1017/CBO9780511721724.008)

* [2] Zhai, H.; Alexandrova, A.N.
*Ensemble-Average Representation of Pt Clusters in Conditions of Catalysis Accessed through GPU Accelerated Deep Neural Network Fitting Global Optimization.*
Journal of Chemical Theory and Computation, 2016, 12, 6213–6226.
[10.1021/acs.jctc.6b00994](https://doi.org/10.1021/acs.jctc.6b00994)

* [3] Gálvez-González, L.E.; Posada-Amarillas, A.; Paz-Borbón, L.O.
*Structure, Energetics, and Thermal Behavior of Bimetallic Re–Pt Clusters.*
The Journal of Physical Chemistry A, 2021, 125, 4294–4305.
[10.1021/acs.jpca.0c11303](https://doi.org/10.1021/acs.jpca.0c11303)


## Copyright

Copyright (c) 2021-2022, Luis Galvez


