Atooms database
===============
[](https://pypi.python.org/pypi/atooms-database/)
[](https://pypi.python.org/pypi/atooms-database/)
[](https://en.wikipedia.org/wiki/GNU_General_Public_License)
[](https://mybinder.org/v2/git/https%3A%2F%2Fframagit.org%2Fatooms%2Fdatabase/HEAD?labpath=docs%2Findex.ipynb)
[](https://framagit.org/atooms/database/badges/master/pipeline.svg)
[](https://framagit.org/atooms/database/-/commits/master)
A database of interaction models and trajectory samples for classical molecular dynamics and Monte Carlo simulations.
Quick start
-----------
List the available models
```python
from atooms import database
for model in database.models:
print(model["name"])
```
```
Gaussian core
Bernu-Hiwatari-Hansen-Pastore
Kob-Andersen
Lennard-Jones
Dellavalle-Gazzillo-Frattini-Pastore
Roux-Barrat-Hansen
Coslovich-Pastore
Grigera-Cavagna-Giardina-Parisi
harmonic spheres
Wahnstrom
```
Print all the available samples
```python
for sample in database.samples:
print(sample["path"])
```
```
coslovich_pastore/0_488db481cdac35e599922a26129c3e35.xyz
kob_andersen/0_8f4a9fe755e5c1966c10b50c9a53e6bf.xyz
grigera_cavagna_giardina_parisi/0_0ac97fa8c69c320e48bd1fca80855e8a.xyz
lennard_jones/0_5cc3b80bc415fa5c262e83410ca65779.xyz
lennard_jones/0_13ce47602b259f7802e89e23ffd57f19.xyz
bernu_hiwatari_hansen_pastore/0_f61d7e58b9656cf9640f6e5754441930.xyz
```
Get a local copy of a Lennard-Jones fluid sample
```python
local_file = database.samples.copy("lennard_jones/0_5cc3b80bc415fa5c262e83410ca65779.xyz")
```
The `local_file` can then be used to start a simulation or further analysis using `atooms` packages.
Documentation
-------------
Check out the [documentation](https://atooms.frama.io/docs/database.html) for full details.
Installation
------------
Clone the code repository and install from source
```
git clone https://framagit.org/atooms/database.git
cd database
pip install .
```
Install `atooms-database` with pip
```
pip install atooms-database
```
Contributing
------------
Contributions to the project are welcome. If you wish to contribute, check out [these guidelines](https://framagit.org/atooms/atooms/-/blob/master/CONTRIBUTING.md).
Authors
-------
Daniele Coslovich: https://www.units.it/daniele.coslovich/
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"description": "Atooms database\n===============\n\n[](https://pypi.python.org/pypi/atooms-database/)\n[](https://pypi.python.org/pypi/atooms-database/)\n[](https://en.wikipedia.org/wiki/GNU_General_Public_License)\n[](https://mybinder.org/v2/git/https%3A%2F%2Fframagit.org%2Fatooms%2Fdatabase/HEAD?labpath=docs%2Findex.ipynb)\n[](https://framagit.org/atooms/database/badges/master/pipeline.svg)\n[](https://framagit.org/atooms/database/-/commits/master)\n\nA database of interaction models and trajectory samples for classical molecular dynamics and Monte Carlo simulations.\n\nQuick start\n-----------\n\nList the available models\n```python\nfrom atooms import database\nfor model in database.models:\n print(model[\"name\"])\n```\n```\nGaussian core\nBernu-Hiwatari-Hansen-Pastore\nKob-Andersen\nLennard-Jones\nDellavalle-Gazzillo-Frattini-Pastore\nRoux-Barrat-Hansen\nCoslovich-Pastore\nGrigera-Cavagna-Giardina-Parisi\nharmonic spheres\nWahnstrom\n```\n\nPrint all the available samples\n```python\nfor sample in database.samples:\n print(sample[\"path\"])\n```\n```\ncoslovich_pastore/0_488db481cdac35e599922a26129c3e35.xyz\nkob_andersen/0_8f4a9fe755e5c1966c10b50c9a53e6bf.xyz\ngrigera_cavagna_giardina_parisi/0_0ac97fa8c69c320e48bd1fca80855e8a.xyz\nlennard_jones/0_5cc3b80bc415fa5c262e83410ca65779.xyz\nlennard_jones/0_13ce47602b259f7802e89e23ffd57f19.xyz\nbernu_hiwatari_hansen_pastore/0_f61d7e58b9656cf9640f6e5754441930.xyz\n```\n\nGet a local copy of a Lennard-Jones fluid sample\n```python\nlocal_file = database.samples.copy(\"lennard_jones/0_5cc3b80bc415fa5c262e83410ca65779.xyz\")\n```\n\nThe `local_file` can then be used to start a simulation or further analysis using `atooms` packages.\n\nDocumentation\n-------------\nCheck out the [documentation](https://atooms.frama.io/docs/database.html) for full details.\n\nInstallation\n------------\nClone the code repository and install from source\n```\ngit clone https://framagit.org/atooms/database.git\ncd database\npip install .\n```\n\nInstall `atooms-database` with pip\n```\npip install atooms-database\n```\n\nContributing\n------------\nContributions to the project are welcome. If you wish to contribute, check out [these guidelines](https://framagit.org/atooms/atooms/-/blob/master/CONTRIBUTING.md).\n\nAuthors\n-------\nDaniele Coslovich: https://www.units.it/daniele.coslovich/\n\n\n",
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