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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/
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