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Atooms models

pypi version license Binder pipeline coverage report

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

Quick start

Show all the available models

from atooms import models
models.available()

Pretty print the full database

from pprint import pprint
pprint(models.database)

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

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

Look for a fluid Lennard-Jones sample and get a local copy

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.

Authors

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

Project details


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