Metadata-Version: 2.1
Name: atooms-models
Version: 1.2.0
Summary: UNKNOWN
Home-page: https://framagit.org/atooms/models
Author: Daniele Coslovich
Author-email: daniele.coslovich@umontpellier.fr
License: GPLv3
Platform: UNKNOWN
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Description-Content-Type: text/markdown
Requires-Dist: atooms (~=3.3)
Requires-Dist: f2py-jit (~=0.5)

Atooms models
=============

[![pypi](https://img.shields.io/pypi/v/atooms-models.svg)](https://pypi.python.org/pypi/atooms-models/)
[![version](https://img.shields.io/pypi/pyversions/atooms-models.svg)](https://pypi.python.org/pypi/atooms-models/)
[![license](https://img.shields.io/pypi/l/atooms-pp.svg)](https://en.wikipedia.org/wiki/GNU_General_Public_License)
[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/git/https%3A%2F%2Fframagit.org%2Fatooms%2Fmodels/HEAD?labpath=docs%2Findex.ipynb)
[![pipeline](https://framagit.org/atooms/models/badges/master/pipeline.svg)](https://framagit.org/atooms/models/badges/master/pipeline.svg)
[![coverage report](https://framagit.org/atooms/models/badges/master/coverage.svg?job=test:f90)](https://framagit.org/atooms/models/-/commits/master)

A database of interaction models for classical molecular dynamics and Monte Carlo simulations.

Quick start
-----------

Show all the available models
```python
from atooms import models
models.available()
```

Pretty print the full database
```python
from pprint import pprint
pprint(models.database)
```

Select the Lennard-Jones one-component system and inspect the parameters
```python
model = models.database["lennard_jones"]
print(model["potential"])
print(model["cutoff"])
```

Look for a fluid Lennard-Jones sample and get a local copy
```python
for sample in model["samples"]:
    if sample["state"] == 'fluid':
        local_file = models.copy(sample)	    
        break
```
The `local_file` can then be used to start a simulation or further analysis using `atooms` packages.


Installation
------------
Clone the code repository and install from source
```
git clone https://framagit.org/atooms/models.git
cd sample
make install
```

Install `atooms-models` with pip
```
pip install atooms-models
```

Contributing
------------
Contributions to the project are welcome. If you wish to contribute, check out [these guidelines](https://framagit.org/atooms/atooms/-/blob/master/CONTRIBUTING.md).

Authors
-------
Daniele Coslovich: https://www.units.it/daniele.coslovich/


