Torsiondrive calculations#

Stuff

Torsiondrive Record#

Stuff

Torsiondrive Dataset#

Stuff

Torsiondrive QCPortal API#

class TorsiondriveRecord(client=None, base_url_prefix=None, *, id, record_type='torsiondrive', is_service, name=None, description=None, tags=None, properties, extras={}, status, manager_name, created_on, modified_on, creator_user, compute_history=None, task=None, service=None, comments=None, native_files=None, specification, initial_molecules_ids=None, initial_molecules=None, optimizations=None, minimum_optimizations=None, optimization_records=None)[source]#

Bases: BaseRecord

Create a new model by parsing and validating input data from keyword arguments.

Raises [ValidationError][pydantic_core.ValidationError] if the input data cannot be validated to form a valid model.

self is explicitly positional-only to allow self as a field name.

Parameters:

  • base_url_prefix (str | None)

  • id (int)

  • record_type (Literal['torsiondrive'])

  • is_service (bool)

  • name (str | None)

  • description (str | None)

  • tags (list[str] | None)

  • properties (dict[str, Any] | None)

  • extras (dict[str, Any])

  • status (RecordStatusEnum)

  • manager_name (str | None)

  • created_on (datetime)

  • modified_on (datetime)

  • creator_user (str | None)

  • compute_history (list[ComputeHistory] | None)

  • task (RecordTask | None)

  • service (RecordService | None)

  • comments (list[RecordComment] | None)

  • native_files (dict[str, NativeFile] | None)

  • specification (TorsiondriveSpecification)

  • initial_molecules_ids (list[int] | None)

  • initial_molecules (list[Molecule] | None)

  • optimizations (list[TorsiondriveOptimization] | None)

  • minimum_optimizations (dict[str, int] | None)

  • optimization_records (dict[str, list[OptimizationRecord]] | None)

record_type: Literal['torsiondrive']#
specification: TorsiondriveSpecification#
initial_molecules_ids_: list[int] | None#
initial_molecules_: list[Molecule] | None#
optimizations_: list[TorsiondriveOptimization] | None#
minimum_optimizations_: dict[str, int] | None#
optimization_records_: dict[str, list[OptimizationRecord]] | None#
propagate_client(client, base_url_prefix)[source]#

Propagates a client and related information to this record to any fields within this record that need it

This is expected to be called from derived class propagate_client functions as well

Parameters:

base_url_prefix (str | None)

get_cache_dict(**kwargs)[source]#

Returns a dictionary of the record meant for caching

When a record is stored in the cache, it is stored without child records (which are in the cache under their own keys). This function returns a dictionary that excludes those children.

kwargs are passed directly to the pydantic dict() function.

Return type:

dict[str, Any]

property initial_molecules: list[Molecule]#
property optimizations: dict[str, list[OptimizationRecord]]#
property minimum_optimizations: dict[tuple[float, ...], OptimizationRecord]#
property final_energies: dict[tuple[float, ...], float]#
property children_errors: list[BaseRecord]#

Returns errored child records

property children_status: dict[RecordStatusEnum, int]#

Returns a dictionary of the status of all children of this record

property comments: list[RecordComment] | None#
property compute_history: list[ComputeHistory]#
property error: dict[str, Any] | None#
fetch_children(include=None, force_fetch=False)#

Fetches all children of this record recursively

Parameters:

  • include (Iterable[str] | None)

  • force_fetch (bool)

classmethod fetch_children_multi(records, include=None, force_fetch=False)#

Fetches all children of the given records

This tries to work efficiently, fetching larger batches of children that can span multiple records

Parameters:

  • records (Iterable[BaseRecord | None])

  • include (Iterable[str] | None)

  • force_fetch (bool)

classmethod get_subclass(record_type)#

Obtain a subclass of this class given its record_type

Parameters:

record_type (str)

Return type:

Type[BaseRecord]

get_waiting_reason()#
Return type:

dict[str, Any]

model_config = {'extra': 'forbid', 'frozen': False, 'serialize_by_alias': True, 'validate_assignment': True, 'validate_by_alias': True, 'validate_by_name': True}#

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].

model_post_init(context, /)#

This function is meant to behave like a BaseModel method to initialize private attributes.

It takes context as an argument since that’s what pydantic-core passes when calling it.

Parameters:

  • self (BaseModel) – The BaseModel instance.

  • context (Any) – The context.

Return type:

None

property native_files: dict[str, NativeFile] | None#
property offline: bool#
property provenance: Provenance | None#
property service: RecordService | None#
property stderr: str | None#
property stdout: str | None#
sync_to_cache(detach=False)#

Syncs this record to the cache

If detach is True, then the record will be removed from the cache

Parameters:

detach (bool)

property task: RecordTask | None#
id#
is_service#
name#
description#
tags#
properties#
extras#
status#
manager_name#
created_on#
modified_on#
creator_user#
compute_history_#
task_#
service_#
comments_#
native_files_#
class TorsiondriveSpecification(*, program='torsiondrive', optimization_specification, keywords)[source]#

Bases: BaseModel

Create a new model by parsing and validating input data from keyword arguments.

Raises [ValidationError][pydantic_core.ValidationError] if the input data cannot be validated to form a valid model.

self is explicitly positional-only to allow self as a field name.

Parameters:

  • program (Annotated[str, StringConstraints(strip_whitespace=None, to_upper=None, to_lower=True, strict=None, min_length=None, max_length=None, pattern=None, ascii_only=None)])

  • optimization_specification (OptimizationSpecification)

  • keywords (TorsiondriveKeywords)

model_config = {'extra': 'forbid'}#

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].

program: LowerStr#
optimization_specification: OptimizationSpecification#
keywords: TorsiondriveKeywords#
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