https://github.com/jamesetsmith/cantherm

Python based software to calculate thermodynamic properties of molecules and rate coefficients of reactions.
https://github.com/jamesetsmith/cantherm

Last synced: 15 days ago
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Python based software to calculate thermodynamic properties of molecules and rate coefficients of reactions.

• Host: GitHub
• URL: https://github.com/jamesetsmith/cantherm
• Owner: jamesETsmith
• License: gpl-3.0
• Created: 2018-01-26T00:29:17.000Z (almost 7 years ago)
• Default Branch: v2.0
• Last Pushed: 2021-07-22T16:54:33.000Z (over 3 years ago)
• Last Synced: 2023-06-16T16:24:51.566Z (over 1 year ago)
• Language: Python
• Size: 15.1 MB
• Stars: 0
• Watchers: 3
• Forks: 2
• Open Issues: 5
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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# CANTHERM

A **Python3** based software to calculate thermodynamic properties of molecules and rate coefficients of reactions. At the current time Gaussian log files are require to for the hindered rotor scans and frequency calculations and the CanTherm can extract the energy from either Gaussian or MOLPRO files.

---

## Dependencies

- [scipy](https://www.scipy.org/install.html) 

- [numpy](https://numpy.org/install/) 

- [matplotlib](https://matplotlib.org/3.1.1/users/installing.html)

- [cclib>=1.6.3](https://cclib.github.io/how_to_install.html)

- [pytest-cov](https://github.com/pytest-dev/pytest-cov#installation)

---

## Installation

```bash

git clone [email protected]:jamesETsmith/CANTHERM.git

cd CANTHERM

python -m pip install -e .

```

---

## Running the Tests

```bash

python -m pytest -v test/ --cov=cantherm/ 

```