necroptimade

Spawn and revive OPTIMADE APIs from static data, e.g., JSON files on disk, or a Zenodo archive.

Extremely WIP.

Current functionality

After starting your server (with run.sh or otherwise), you will have a valid OPTIMADE index meta-database implementation that does not serve anything. This server has an extensions endpoint /extensions/spawn that can be passed a loc of a remote or local resource, e.g. localhost:8000/extensions/spawn?loc=./necroptimade/static/test_structures.json. This will then construct a database and the appropriate routes to serve this data at a URL generated from the passed loc, with the URL returned as a links resource in the call to /spawn. In the case of a local file (as above), the base URL of the new OPTIMADE implementation will be e.g. localhost:8000/<absolute_path_to_file>/, and for remote resources (e.g. http://localhost:8000/static/test_structures.json, which is available by default) it will be localhost:8000/localhost:8000/static/test_structures.json, i.e. the original minus the URL scheme is appended to the base URL of the app. Currently, the location MUST refer to a JSON (well, BSON) file that contains structures in an OPTIMADE format.

The app is deployed to Heroku at https://necroptimade.herokuapp.com, so you can try e.g. https://necroptimade.herokuapp.com/extensions/spawn?loc=./necroptimade/static/test_structures.json and https://necroptimade.herokuapp.com/app/necroptimade/static/test_structures.json/v1/structures.

Caveats:

• If spawn is called multiple times, only the most recent spawned implementation survives.
• This app currently will not work with multiple workers as mongomock is being used as a per-process database

To-do

• Allow multiple implementations to be served simultaneously, with an additional persistent database of implementations
  • Active implementations can then be served by the index-meta database directly.
  • Add a timeout for implementations (e.g. last request time + 10 minutes)
  • Cache to disk after timeout, then re-up if the implementation is requested?
  • Accept Keep-Alive requests to enable clients to work with necroptimade more easily
• Lay out a scheme for providing non-structure and archived data (e.g. a folder hierarchy corresponding to the endpoint data).
• Go beyond mongomock and enable persistence
• Allow for optimade-python-tools config files to be provided to enable aliasing etc.
• Add some automatic indexes to the data
• Add data validation on ingestion, not just on response