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Uploads

Uploads require an API key. Anonymous users can read scientific data on default deployments, but writes are authenticated.

curl -X POST "$TCKDB_BASE_URL/uploads/calculations" \
    -H "X-API-Key: $TCKDB_API_KEY" \
    -H "Content-Type: application/json" \
    --data-binary @my_calculation_payload.json

What Gets Uploaded

TCKDB uploads are structured scientific JSON payloads. Raw Gaussian, ORCA, RMG, ARC, or other workflow files can be stored as artifacts, but the database records still need parsed scientific content:

  • species and species entries
  • reactions and reaction entries
  • calculations and dependencies
  • levels of theory
  • software and workflow provenance
  • geometries
  • statmech, thermo, kinetics, transport, or network records
  • artifact handles for raw logs or larger files

A workflow adapter is usually responsible for turning tool output into the TCKDB upload shape.

For what one record type must contain, what belongs elsewhere and what is refused, see Depositing a Thermo Record.

Useful References