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Atooms models

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

Quick start

Show all models in the database

from atooms.models import database
database.show()

Pretty print the full database

from pprint import pprint
pprint(database)

Select the Lennard-Jones one-component system and inspect the parameters

model = database["lennard_jones"]
print(model["potential"])
print(model["cutoff"])

Now look for a fluid Lennard-Jones sample and get a local copy

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/

Project details


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