Anyterial altermagnets (httk-serve app)

This repository is a dynamic httk-serve app prototype for browsing and searching mock altermagnetic material records.

Current functionality

• Welcome page at /index
• Persistent left-side search form on all main pages
• Search result page at /search
• Material detail page at /material?id=<ID>
• Dark / twilight / light theme selector (stored in localStorage)
• No cookies are used

Quick start

python -m pip install -e .
make serve

The source dataset is intentionally not version-controlled. If a persistent store is absent or unusable, startup automatically seeds an in-memory SQLite store from the three source tables. If neither form is available, the site still starts and shows its dataset-unavailable state. For the data-backed application, obtain the deployment's source tables and put them under data/tables/ with these exact names:

• high_throughput_screening_results_fixed.csv
• altermagnets_collinear.csv
• altermagnets_noncollinear.csv

For the current 180-material dataset, make serve is enough: startup discovers the tables and seeds memory. To exercise the scalable persistent path, build the DuckDB store first:

make build_store
make serve

make build_store atomically writes data/altermagnets.duckdb; runtime always prefers that store and never modifies it. Set ALTERMAGNETS_STORE_PATH to use a different runtime store path; the same variable (or python tools/build_store.py --target PATH) selects the builder target. ALTERMAGNETS_DATA_DIR (or --data-dir) selects a different source-table directory. ALTERMAGNETS_DETAILS_DIR (or the builder's --details-dir) selects the generated detail-asset tree.

Plot metadata is part of the material object graph as OPTIMADE File entries. The database stores the root-relative locator, name, size, media type, and description; the potentially large plot bytes remain in data/details/ (or the configured details directory) and are loaded on demand with containment and size checks. Generate or update detail plots before make build_store so the persistent store records them. The in-memory fallback discovers the current plot set each time the site starts.

Then open:

• http://127.0.0.1:8080/

Try queries such as:

• Mn
• Fe As
• P4/nmm

Static publish mode is available for layout preview (make generate), but core search/detail behavior relies on dynamic httk-serve functions in src/functions/.

OPTIMADE service

The same dataset is also served over the OPTIMADE API by the thin serve_optimade.py entry point, built on the httk₂ modules (httk-core, httk-io, httk-atomistic, httk-data, httk-serve). It reads the three CSV tables under data/tables/, parses each material's CONTCAR.bz2 into an exact crystal structure, and serves 180 structures (with auto-derived composition fields and ten custom _anyt_ properties) plus the deduplicated references, linked via OPTIMADE relationships.

The custom property definitions live under optimade/property_definitions/ as self-contained YAML authored with the optimade-property-yaml skill; run python optimade/render_definitions.py to (re)render the checked-in JSON under optimade/property_definitions/json/. The custom properties use the _anyt_ prefix with $ids under https://anyterial.se/optimade/defs/properties/.

# Install the optional OPTIMADE dependencies (in the workspace they resolve via PYTHONPATH):
python -m pip install -e '.[optimade]'

# Validate every assembled record against its property definition:
make validate_optimade        # (python serve_optimade.py --validate)

# Serve the OPTIMADE API (default http://127.0.0.1:8081/):
make serve_optimade           # (python serve_optimade.py --port 8081)

Combined dynamic site and OPTIMADE pilot

The existing dynamic website and standalone OPTIMADE server remain independent. For local exploration, the opt-in combined server mounts the API at /optimade beside the dynamic website:

make serve                    # dynamic website: http://127.0.0.1:8080/
make serve_optimade           # OPTIMADE only: http://127.0.0.1:8081/v1/
make serve_combined           # both: http://127.0.0.1:8080/ and /optimade/v1/

The combined server also provides /optimade-search, a browser table that uses the mounted API and accepts an OPTIMADE filter query parameter.