https://github.com/fernandezfran/exma

A Python library with C extensions to analyze and manipulate molecular dynamics trajectories and electrochemical data
https://github.com/fernandezfran/exma

computational-physics data-analysis molecular-dynamics oop python science

Last synced: 14 days ago
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A Python library with C extensions to analyze and manipulate molecular dynamics trajectories and electrochemical data

• Host: GitHub
• URL: https://github.com/fernandezfran/exma
• Owner: fernandezfran
• License: mit
• Created: 2021-02-11T14:18:51.000Z (almost 5 years ago)
• Default Branch: master
• Last Pushed: 2023-07-18T17:44:14.000Z (over 2 years ago)
• Last Synced: 2025-10-25T11:14:21.018Z (3 months ago)
• Topics: computational-physics, data-analysis, molecular-dynamics, oop, python, science
• Language: Python
• Homepage: https://exma.readthedocs.io/
• Size: 3.95 MB
• Stars: 2
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

          
# exma

[![exma CI](https://github.com/fernandezfran/exma/actions/workflows/exma_ci.yml/badge.svg)](https://github.com/fernandezfran/exma/actions/workflows/exma_ci.yml)

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

[![PyPI](https://img.shields.io/pypi/v/exma)](https://pypi.org/project/exma/)

[![python version](https://img.shields.io/badge/python-3.8%2B-4584b6)](https://www.python.org/)

[![mit license](https://img.shields.io/badge/License-MIT-ffde57)](https://github.com/fernandezfran/galpynostatic/blob/main/LICENSE)

[![Downloads](https://static.pepy.tech/personalized-badge/exma?period=total&units=international_system&left_color=black&right_color=black&left_text=downloads)](https://pepy.tech/project/exma)

**exma** is a Python library with C extensions to analyze and manipulate 

molecular dynamics trajectories and electrochemical data.

## Main Features

Some of the main calculations that can be performed are listed below:

* mean square displacement,

* velocity autocorrelation function,

* radial distribution function,

* coordination number, the ligancy or in a shell,

among others.

For more precise information, see the [tutorials](https://exma.readthedocs.io/en/latest/tutorial.html)

and the [API](https://exma.readthedocs.io/en/latest/api.html) in the documentation.

## Requirements

You need Python 3.8+ to run exma. 

## Installation

### Stable release

To install the most recent stable release of exma with [pip](https://pip.pypa.io/en/stable/), 

run the following command in your termninal:

```bash

pip install exma

```

### From sources

To installing it from sources you can clone this [GitHub repo](https://github.com/fernandezfran/exma) 

```bash

git clone https://github.com/fernandezfran/exma.git

```

and inside your local directory install it in the following way 

```bash

pip install -e .

```

## License

[MIT License](https://github.com/fernandezfran/exma/blob/master/LICENSE)