How to use qcportal - 4 common examples

def get_molecule(name, orient=True):
    """
    Returns a Molecule object from the available stored objects.
    """
    fname = get_file_name("molecules", name)
    if not fname:
        raise OSError("File: {}/{} not found".format("molecules", name))

    return Molecule.from_file(fname, orient=orient)

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"),

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"),

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"),

    "task_queue": ("status", "hash_index", "tag"),
    "service_queue": ("status", "hash_index", "tag"),
}  # yapf: disable