Atooms models

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.

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

Contributions to the project are welcome. If you wish to contribute, check out these guidelines.

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Table of built distributions (wheels) for atooms-models 2.0.0
File	Interpreter	ABI	Platform	Reset
atooms_models-2.0.0-py2.py3-none-any.whl 90.8 kB Nov 26, 2022	Python 2, Python 3	none	any	Details

Download URL	atooms_models-2.0.0-py2.py3-none-any.whl
Size	90.8 kB
Tags	Python 2 Python 3
SHA-256 checksum How to use checksums	`3812f567ec05fe4edbcf0edb1a89aba1cfa7070f5b2085b6fcfc6c22b2abbd3d`
BLAKE2b-256 checksum How to use checksums	`313bc16db4d38d5d665b6563c454a31efd1543abaf7a5af78252102f9e797f54`
Upload date	Nov 26, 2022
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/3.4.2 importlib_metadata/4.8.1 pkginfo/1.7.1 requests/2.26.0 requests-toolbelt/0.9.1 tqdm/4.62.3 CPython/3.8.10`