Skip to main content

An interface to atomistic simulation codes including but not limited to GPAW, LAMMPS, S/Phi/nX and VASP.

Project description

pyiron_atomistics

Build Status Anaconda Release

pyiron - an integrated development environment (IDE) for computational materials science. It combines several tools in a common platform:

  • Atomic structure objects – compatible to the Atomic Simulation Environment (ASE).
  • Atomistic simulation codes – like LAMMPS and VASP.
  • Feedback Loops – to construct dynamic simulation life cycles.
  • Hierarchical data management – interfacing with storage resources like SQL and HDF5.
  • Integrated visualization – based on NGLview.
  • Interactive simulation protocols - based on Jupyter notebooks.
  • Object-oriented job management – for scaling complex simulation protocols from single jobs to high-throughput simulations.

Screenshot of pyiron_atomistics running inside jupyterlab.

pyiron (called pyron) is developed in the Computational Materials Design department of Joerg Neugebauer at the Max Planck Institut für Eisenforschung (Max Planck Institute for iron research). While its original focus was to provide a framework to develop and run complex simulation protocols as needed for ab initio thermodynamics it quickly evolved into a versatile tool to manage a wide variety of simulation tasks. In 2016 the Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) joined the development of the framework with a specific focus on high throughput applications. In 2018 pyiron was released as open-source project.

pyiron_atomistics: This is the documentation page for the basic infrastructure moduls of pyiron. If you're new to pyiron and want to get an overview head over to pyiron. If you're looking for the API docs of pyiron_base check pyiron_base.

Explore pyiron_atomistics

We provide various options to install, explore and run pyiron_atomistics:

  • Workstation Installation (recommeded): for Windows, Linux or Mac OS X workstations (interface for local VASP executable, support for the latest jupyterlab based GUI)
  • Mybinder.org (beta): test pyiron directly in your browser (no VASP license, no visualization, only temporary data storage)
  • Docker (for demonstration): requires Docker installation (no VASP license, only temporary data storage)

Join the development

Please contact us if you are interested in using pyiron:

  • to interface your simulation code or method
  • implementing high-throughput approaches based on atomistic codes
  • to learn more about method development and Big Data in material science.

Please also check out the pyiron_atomistics contributing guidelines.

Citing

If you use pyiron in your research, please consider citing the following work:

@article{pyiron-paper,
    title = {pyiron: An integrated development environment for computational materials science},
    journal = {Computational Materials Science},
    volume = {163},
    pages = {24 - 36},
    year = {2019},
    issn = {0927-0256},
    doi = {https://doi.org/10.1016/j.commatsci.2018.07.043},
    url = {http://www.sciencedirect.com/science/article/pii/S0927025618304786},
    author = {Jan Janssen and Sudarsan Surendralal and Yury Lysogorskiy and Mira Todorova and Tilmann Hickel and Ralf Drautz and Jörg Neugebauer},
    keywords = {Modelling workflow, Integrated development environment, Complex simulation protocols},
}

Project details


Release history Release notifications | RSS feed

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

pyiron_atomistics-0.6.16.tar.gz (317.7 kB view details)

Uploaded Source

Built Distribution

pyiron_atomistics-0.6.16-py3-none-any.whl (382.2 kB view details)

Uploaded Python 3

File details

Details for the file pyiron_atomistics-0.6.16.tar.gz.

File metadata

  • Download URL: pyiron_atomistics-0.6.16.tar.gz
  • Upload date:
  • Size: 317.7 kB
  • Tags: Source
  • Uploaded using Trusted Publishing? Yes
  • Uploaded via: twine/5.1.1 CPython/3.12.7

File hashes

Hashes for pyiron_atomistics-0.6.16.tar.gz
Algorithm Hash digest
SHA256 20698731d78315d396982333e136ed4b5f6cf81efa0505030dc540d79f96daf8
MD5 6f9e9ab428627d7e6cc86d70b20701b3
BLAKE2b-256 8f8f3488b504ab97f8bdabc96882b0c20481faeb711810e08add4c467fcd117d

See more details on using hashes here.

Provenance

The following attestation bundles were made for pyiron_atomistics-0.6.16.tar.gz:

Publisher: deploy.yml on pyiron/pyiron_atomistics

Attestations:

File details

Details for the file pyiron_atomistics-0.6.16-py3-none-any.whl.

File metadata

File hashes

Hashes for pyiron_atomistics-0.6.16-py3-none-any.whl
Algorithm Hash digest
SHA256 ff3fd8eece55bb118f5fbfe01097a188a62ce01ca8f52c35cf0efddfc945663a
MD5 195a5a6b75addfc267639c60d20ec8ce
BLAKE2b-256 99cebdd0ece94b966b7360d27c4b64172f1fbaaf74176db364eaa740d7bf7275

See more details on using hashes here.

Provenance

The following attestation bundles were made for pyiron_atomistics-0.6.16-py3-none-any.whl:

Publisher: deploy.yml on pyiron/pyiron_atomistics

Attestations:

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page