Skip to main content

Tools for implementing and consuming OPTIMADE APIs.

Project description

OPTIMADE Python tools

JOSS DOI

Latest releaseBuild statusActivity
PyPI version
PyPI - Python Version
OPTIMADE version
Build Status
Docs
Codecov
Commit Activity
Last Commit
Contributors

The aim of OPTIMADE is to develop a common API, compliant with the JSON:API 1.0 specification. This is to enable interoperability among databases that serve crystal structures and calculated properties of existing and hypothetical materials.

This repository contains a library of tools for implementing and consuming OPTIMADE APIs using Python:

  1. pydantic data models for all OPTIMADE entry types and endpoint responses, and a Lark EBNF grammar implementation for the OPTIMADE filter language.
  2. Adapters to map OPTIMADE data to and from many commonly used atomistic Python frameworks (e.g., pymatgen, ASE) and crystallographic file types (e.g., CIF), using the optimade.adapters module.
  3. A configurable reference server implementation that can make use of either MongoDB or Elasticsearch database backends out-of-the-box, and is readily extensible to other backends. Try it out on the demo site! The OpenAPI schemas of the server are used to construct the OPTIMADE schemas site.
  4. An OPTIMADE client (optimade-get) that can query multiple OPTIMADE providers concurrently with a given filter, at the command-line or from Python code.
  5. A fuzzy API validator tool, which may be called from the shell (optimade-validator) or used as a GitHub Action from optimade-validator-action; this validator is used to construct the providers dashboard.

Documentation

This document, guides, and the full module API documentation can be found online at https://optimade.org/optimade-python-tools. In particular, documentation of the OPTIMADE API response data models (implemented here with pydantic) can be found online under OPTIMADE Data Models.

The release history and changelog can be found in the changelog.

Installation

Detailed installation instructions for different use cases (e.g., using the library or running a server) can be found in the installation documentation.

The latest stable version of this package can be obtained from PyPI:

pip install optimade

The latest development version of this package can be obtained from the master branch of this repository:

git clone https://github.com/Materials-Consortia/optimade-python-tools

Supported OPTIMADE versions

Each release of the optimade package from this repository only targets one version of the OPTIMADE specification, summarised in the table below.

OPTIMADE API version optimade version
v1.0.0 v0.12.9
v1.1.0 v0.16.0+

Contributing and Getting Help

All development of this package (bug reports, suggestions, feedback and pull requests) occurs in the optimade-python-tools GitHub repository. Contribution guidelines and tips for getting help can be found in the contributing notes.

How to cite

If you use this package to access or serve OPTIMADE data, we kindly request that you consider citing the following:

  • Andersen et al., OPTIMADE, an API for exchanging materials data, Sci. Data 8, 217 (2021) 10.1038/s41597-021-00974-z
  • Evans et al., optimade-python-tools: a Python library for serving and consuming materials data via OPTIMADE APIs. Journal of Open Source Software, 6(65), 3458 (2021) 10.21105/joss.03458

Links

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

optimade-0.25.2.tar.gz (176.9 kB view details)

Uploaded Source

Built Distribution

optimade-0.25.2-py3-none-any.whl (224.2 kB view details)

Uploaded Python 3

File details

Details for the file optimade-0.25.2.tar.gz.

File metadata

  • Download URL: optimade-0.25.2.tar.gz
  • Upload date:
  • Size: 176.9 kB
  • Tags: Source
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/4.0.2 CPython/3.11.5

File hashes

Hashes for optimade-0.25.2.tar.gz
Algorithm Hash digest
SHA256 a3dda485a6c2e72a04291466a79e33c3e26de6eea16a1c9b2d9d8893ea25c8b8
MD5 26229f6dcb16bc78ffe98fde2fe0486a
BLAKE2b-256 b41143732a33d6c5d36e0bcf2893cf3eadd6448341ed73f1bead9c411d1b7426

See more details on using hashes here.

File details

Details for the file optimade-0.25.2-py3-none-any.whl.

File metadata

  • Download URL: optimade-0.25.2-py3-none-any.whl
  • Upload date:
  • Size: 224.2 kB
  • Tags: Python 3
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/4.0.2 CPython/3.11.5

File hashes

Hashes for optimade-0.25.2-py3-none-any.whl
Algorithm Hash digest
SHA256 744a9eb5c3f3bd5685561532fe40691bcec5e719e29537d17e705107ae35e44f
MD5 e7959b8977da2905c64b02a5b3ae9edd
BLAKE2b-256 061c5b506adf52e18a637c4a2441f98704048e641118cabd18c375d38a34550b

See more details on using hashes here.

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