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https://github.com/lmmentel/panthera

Python package for computing thermochemical properties of molecules and solids in the anharmonic approximation.
https://github.com/lmmentel/panthera

anharmonicity chemistry enthalpy entropy molecules python solid-state-chemistry thermochemistry vibrations

Last synced: 22 days ago
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Python package for computing thermochemical properties of molecules and solids in the anharmonic approximation.

Host: GitHub
URL: https://github.com/lmmentel/panthera
Owner: lmmentel
License: other
Created: 2021-08-14T13:07:21.000Z (over 3 years ago)
Default Branch: main
Last Pushed: 2023-08-07T16:27:00.000Z (over 1 year ago)
Last Synced: 2024-11-20T04:32:12.597Z (about 1 month ago)
Topics: anharmonicity, chemistry, enthalpy, entropy, molecules, python, solid-state-chemistry, thermochemistry, vibrations
Language: Python
Homepage:
Size: 9.27 MB
Stars: 5
Watchers: 3
Forks: 1
Open Issues: 0
Metadata Files:
- Readme: README.md
- License: LICENSE.rst

Awesome Lists containing this project

README

        [![Documentation Status](https://readthedocs.org/projects/panthera/badge/?version=latest)](https://panthera.readthedocs.io/en/latest/?badge=latest)

# panthera - program for anharmonic thermochemistry

## Installation

The recommended installation method is with [pip]. The latest version

can be installed directly from [bitbucket repository]:

```bash

pip install https://github.com/lmmentel/panthera.git

```

or cloned first

```bash

git clone https://github.com/lmmentel/panthera.git

```

and installed via

```bash

pip install -U [--user] ./panthera

```

[pip]: https://pip.pypa.io/en/stable/

## Documentation

The documentatioan can be at [panthera.rtfd.io](http://panthera.rtfd.io).

## Citing

If you use *panthera* in a scientific publication, please cite the software as

|    L. M. Mentel, *panthera* - Package for Anharmonic Thermochemistry, 2016. Available at: [https://github.com/lmmentel/panthera](https://github.com/lmmentel/panthera)

## Funding

This project is supported by the RCN (The Research Council of Norway) project

number 239193.