schrodinger.application.models.library.library module

class schrodinger.application.models.library.library.Library(client: AbstractLibraryClient)

Bases: object

High-level library API providing composite operations and access to model trees for querying and validation.

__init__(client: AbstractLibraryClient)

Initialize the library with a client for CRUD operations.

Parameters:

client – The library client for CRUD operations

getAllExecutionRecords() → list[ExecutionRecord]

Get all execution records in the library.

Returns:

List of all execution records

getModelTree(model_def: ModelDefinition) → ModelTree

Get the ModelTree for a given model definition.

Parameters:

model_def – The model definition

Returns:

The corresponding ModelTree

Raises:

ValueError – If no ModelTree is found for the definition

getDefinitions() → list[ModelDefinition]

List all model definitions in the library.

Returns:

List of all model definitions

refresh() → None

buildCompositeFromSnapshot(version_snapshot: VersionSnapshot) → CompositeModel

Build a CompositeModel from a version snapshot.

Fetches the exact definition and configuration versions stored in the VersionSnapshot to enable rerunning a model.

Parameters:

version_snapshot – The version snapshot to reconstruct from.

Returns:

A CompositeModel with the exact versions from the snapshot.

Raises:

ModelNotFoundError – If any definition or configuration version is not found in the library.

getDefinitionVersions(def_id: str) → list[ModelDefinition]

Get all versions of a definition.

Parameters:

def_id – The definition ID

Returns:

List of all versions of the definition

getConfigurationVersions(config_id: str) → list[ModelConfiguration]

Get all versions of a configuration.

Parameters:

config_id – The configuration ID

Returns:

List of all versions of the configuration

createDefinition(model_def: ModelDefinition) → ModelDefinition

Create a new definition in the library.

Parameters:

model_def – The model definition to create

Returns:

The created definition

Raises:

ModelExistsError – If a definition with the same ID and version already exists

updateDefinition(model_def: ModelDefinition) → ModelDefinition

Update an existing definition in the library.

After saving, synchronizes all child configurations so their inputs match the updated definition (adding missing inputs, removing stale ones).

Parameters:

model_def – The model definition to update

Returns:

The updated definition

Raises:

ModelNotFoundError – If the definition ID is not found

createConfiguration(model_config: ModelConfiguration) → ModelConfiguration

Create a new configuration in the library.

Parameters:

model_config – The model configuration to create

Returns:

The created configuration

Raises:

ModelExistsError – If a configuration with the same ID and version already exists

updateConfiguration(model_config: ModelConfiguration) → ModelConfiguration

Update an existing configuration in the library.

Parameters:

model_config – The model configuration to update

Returns:

The updated configuration

Raises:

• ModelNotFoundError – If the configuration ID is not found

• UpdateVersionError – If the new version is less than the current highest version

deleteDefinition(def_id: str) → None

Delete a definition and all its configurations from the library.

Parameters:

def_id – The definition ID to delete

Raises:

ModelNotFoundError – If the definition is not found

deleteConfiguration(config_id: str) → None

Delete a configuration and all its child configurations.

Parameters:

config_id – The configuration ID to delete

Raises:

ModelNotFoundError – If the configuration is not found

createExecutionRecord(record: ExecutionRecord) → ExecutionRecord

Store an execution record and its output files in the library.

Takes a partial ExecutionRecord (without record_id) and returns a complete ExecutionRecord with record_id assigned and output_files processed.

Parameters:

record – Partial ExecutionRecord from a runner.

Returns:

Complete ExecutionRecord as stored in the library.

getExecutionRecord(record_id: str) → ExecutionRecord

Get an execution record from the library.

Parameters:

record_id – The execution record ID

Returns:

The execution record

Raises:

ExecutionRecordNotFoundError – If the record is not found

getCurrentUser() → str

Get the current user’s username.

Returns:

The current user’s username

isLDLibrary() → bool

Return True if the library uses the LiveDesign backend.

getAllExecutionRecordIds() → list[str]

Get all execution record IDs in the library.

createStoredFile(source_path: str) → StoredFile

Store a file in the library and return the complete StoredFile.

Copies the file at source_path into the library and returns a StoredFile with file_id, file_name, and timestamp assigned.

Parameters:

source_path – Path to the file to store.

Returns:

Complete StoredFile with file_id assigned.

getStoredFile(file_id: str) → StoredFile

Retrieve a stored file’s metadata by its ID.

Parameters:

file_id – The unique ID of the stored file.

Returns:

The StoredFile object with metadata.

Raises:

StoredFileNotFoundError – If the file doesn’t exist.

downloadStoredFile(file_id: str, dest_path: str) → None

Download a stored file to the specified destination.

Parameters:

• file_id – The ID of the stored file to download.

• dest_path – Path where the file should be written.

Raises:

StoredFileNotFoundError – If the file doesn’t exist.

getFileNameMapping(composite_model: CompositeModel) → dict[str, str]

Build a mapping from stored file IDs to original filenames.

Scans the composite model for FILE and STRUCTURE inputs and resolves each file ID to its original filename via the library client.

Parameters:

composite_model – The composite model to scan.

Returns:

A dictionary mapping file IDs to filenames.