Metadata-Version: 2.1
Name: atooms-models
Version: 0.1.0
Summary: UNKNOWN
Home-page: https://gitlab.info-ufr.univ-montp2.fr/daniele.coslovich/atooms/jit
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
Description-Content-Type: text/markdown

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

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

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

Show all models in the database
```python
from atooms.models import database
database.show()
```

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

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

Now look for a fluid Lennard-Jones sample and get a local copy
```python
from atooms.models import copy
for sample in model["samples"]:
    if sample["state"] == 'fluid':
        local_file = 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://gitlab.info-ufr.univ-montp2.fr/daniele.coslovich/atooms-models.git
cd sample
make install
```

(Not available yet) Install atooms-models with pip
```
pip install atooms-models
```


Authors
-------
Daniele Coslovich: http://www.coulomb.univ-montp2.fr/perso/daniele.coslovich/


