Skip to main content

Expose an AiiDA database according to the OPTiMaDe specification.

Project description

Optimade API implementation for AiiDA

This is a RESTful API server created with FastAPI that exposes an AiiDA database according to the OPTiMaDe specification.

The server is based on the test server "template" used in the optimade-python-tools package. Indeed, the filter grammar and parser and pydantic models from optimade-python-tools are used directly here.

Lastly, the server utilizes the FastAPI concept of routers, which means each endpoint can be "setup" several times, allowing multiple base URLs and more flexibility.

Prerequisites

Environment where AiiDA is installed.
AiiDA database containing StructureData nodes, since these are the only AiiDA nodes that are currently exposed with this API (under the /structures endpoint).

Note: At the moment, aiida-optimade works most optimally with an AiiDA database using the SQLAlchemy backend.

Installation

git clone https://github.com/Materials-Consortia/optimade-python-tools
pip install -e optimade-python-tools/
git clone https://github.com/aiidateam/aiida-optimade
pip install -e aiida-optimade/

Running the server locally

# specify AiiDA profile (will use default otherwise)
export AIIDA_PROFILE=optimade
sh run.sh

Navigate to http://127.0.0.1:5000/optimade/info

Running via docker

Adapt profiles/quicksetup.json and profiles/docker-compose.yml appropriately.

docker-compose -f profiles/docker-compose.yml up --build

Navigate to http://127.0.0.1:3253/optimade/info

Stop by using

docker-compose -f profiles/docker-compose.yml down

Design choices

Q: Why create an individual config.json file instead of just mounting an existing .aiida directory and using that directly?
A: This, currently, wouldn't work because the REPOSITORY_URI needs to point to the right path inside the container, not on the host. Furthermore, storing all configurations in the same file can be fragile.

Release history Release notifications

This version

0.2.0

Download files

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

Files for aiida-optimade, version 0.2.0
Filename, size File type Python version Upload date Hashes
Filename, size aiida-optimade-0.2.0.tar.gz (27.2 kB) File type Source Python version None Upload date Hashes View hashes

Supported by

Elastic Elastic Search Pingdom Pingdom Monitoring Google Google BigQuery Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN SignalFx SignalFx Supporter DigiCert DigiCert EV certificate StatusPage StatusPage Status page