httk-optimade

This site documents specifically the httk-optimade module. For the full documentation of httk₂ as a whole, see docs.httk.org.

httk-optimade is a httk₂ module providing a generic implementation of the OPTIMADE protocol; the entry schemas it serves are supplied by providers (such as httk-atomistic’s structure provider) through the neutral httk.core.EntryProvider contract.

Quick links

• Serving entry providers (usage guide): Serving entry providers

• Worked examples (runnable scripts): Examples

• Notebook: walking an OPTIMADE API in-process: Walking an OPTIMADE API in-process

• How it works: How it works

• API reference: Reference

Documentation

• Serving entry providers
  • Write a provider
  • Serve it
  • Query programmatically
  • Relationships, include, and relationship filtering
  • Discover registered providers
  • Serving crystal structures (via httk-atomistic)
• Examples
  • A small OPTIMADE demo server over an in-memory dataset.
  • Standing up a backend from plain dict rows, without writing a provider
  • A minimal OPTIMADE server fed by an httk-core entry provider.
  • Walking a live OPTIMADE API in-process, without binding a port
• Walking an OPTIMADE API in-process
  • Setup
  • The data
  • The application, and a client bound straight to it
  • 1. /v1/info — what is served at all
  • 2. /v1/files — an entry listing
  • 3. ?filter= — a numeric comparison
  • 4. HAS — list membership
  • 5. ?sort= — ordering by a declared-sortable property
  • 6. Pagination — follow links.next
  • 7. ?include= — a compound document
  • Where to go next
• Reference
  • httk.optimade
• How it works
  • Request flow
  • The backend seam
  • Entry providers
  • OPTIMADE version support
  • Serving additional entry types
  • Large properties and slicing
  • Differences from the httk v1 implementation
• API Reference
  • httk.optimade

Quick start

Wire a backend into a BackendAdapter and serve it:

from httk.optimade import BackendAdapter, EntrySource, OptimadeConfig, serve

adapter = BackendAdapter(
    store=my_store,
    sources={
        "structures": (EntrySource(target=MyStructureTable, fields=my_field_map),),
    },
)

serve(adapter, OptimadeConfig(), port=8080)

A complete runnable example over an in-memory dataset is provided in examples/demo_server/ in the repository.