exma


Nameexma JSON
Version 0.6.1 PyPI version JSON
download
home_pagehttps://github.com/fernandezfran/exma
SummaryA Python library with C extensions to analyze and manipulate molecular dynamics trajectories and electrochemical data.
upload_time2023-07-18 17:44:42
maintainer
docs_urlNone
authorFrancisco Fernandez
requires_python
licenseMIT
keywords exma molecular-dynamics data-analysis
VCS
bugtrack_url
requirements No requirements were recorded.
Travis-CI No Travis.
coveralls test coverage No coveralls.
            # 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)

            

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