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: about 1 year 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 (almost 5 years ago)
- Default Branch: main
- Last Pushed: 2023-08-07T16:27:00.000Z (almost 3 years ago)
- Last Synced: 2025-04-17T02:29:26.216Z (about 1 year ago)
- Topics: anharmonicity, chemistry, enthalpy, entropy, molecules, python, solid-state-chemistry, thermochemistry, vibrations
- Language: Python
- Homepage:
- Size: 9.27 MB
- Stars: 5
- Watchers: 2
- Forks: 1
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE.rst
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README
[](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.