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

getExecutionRecordsForDefinition(def_id: str) → list[ExecutionRecord]

Get execution records for a given definition.

Parameters:

def_id – The definition ID to filter by.

Returns:

Matching execution records.

getExecutionRecordsForConfig(config_id: str) → list[ExecutionRecord]

Get execution records whose leaf config matches the given config.

Parameters:

config_id – The configuration ID to filter by.

Returns:

Matching 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:
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.

resolveStoredFiles(composite_model: CompositeModel) → None

Resolve stored file IDs in file-based inputs to valid file paths.

Parameters:

composite_model – The composite model whose inputs to resolve.

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

Build a mapping from stored file IDs to original filenames.

Parameters:

composite_model – The composite model to scan.

Returns:

A dictionary mapping file IDs to filenames.