How to use the qcportal.schema.definitions_schema.get_definition function in qcportal

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github MolSSI / QCPortal / qcportal / schema / schema_getters.py View on Github external
import copy
import json

import jsonschema

from .definitions_schema import get_definition
from .molecule_schema import molecule_schema
from .options_schema import options_schema

__all__ = ["get_schema", "get_table_indices", "get_schema_keys", "validate", "get_hash_fields", "format_result_indices"]

_schemas = {}

# Add in molecule
for req in molecule_schema["required_definitions"]:
    molecule_schema["definitions"][req] = get_definition(req)

_schemas["molecule"] = molecule_schema
_schemas["options"] = options_schema

# Load molecule schema

# Collection and hash indices
_table_indices = {

    "collection": ("collection", "name"),
    "procedure": ("procedure", "program"),

    "molecule": ("molecule_hash", "molecular_formula"),
    "result": ("molecule_id", "program", "driver", "method", "basis", "options"),
    "options": ("program", "name"),

qcportal

A distributed compute and database platform for quantum chemistry.

BSD-3-Clause
Latest version published 13 days ago

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