Metadata-Version: 2.1
Name: atooms-models
Version: 1.0.6
Summary: UNKNOWN
Home-page: https://framagit.org/atooms/models
Author: Daniele Coslovich
Author-email: daniele.coslovich@umontpellier.fr
License: GPLv3
Description: 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/
        
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
