schrodinger.application.models.library.abstract_library module

exception schrodinger.application.models.library.abstract_library.ModelExistsError(id: str, version: int, is_definition: bool = True)

Bases: Exception

Raised when trying to upload a model definition or configuration that already exists in the library.

__init__(id: str, version: int, is_definition: bool = True) → None
exception schrodinger.application.models.library.abstract_library.ModelNotFoundError(id: str, version: int | None = None, is_definition: bool = True)

Bases: Exception

Raised when trying to download a model definition or configuration that does not exist in the library.

__init__(id: str, version: int | None = None, is_definition: bool = True) → None
exception schrodinger.application.models.library.abstract_library.UpdateVersionError(id: str, new_version: int, current_highest_version: int, is_definition: bool = True)

Bases: Exception

Raised when trying to update a model definition to a lower version

__init__(id: str, new_version: int, current_highest_version: int, is_definition: bool = True) → None
exception schrodinger.application.models.library.abstract_library.ExecutionRecordExistsError(record_id: str)

Bases: Exception

Raised when trying to upload an execution record that already exists in the library.

__init__(record_id: str) → None
exception schrodinger.application.models.library.abstract_library.ExecutionRecordNotFoundError(record_id: str)

Bases: Exception

Raised when trying to download an execution record that does not exist in the library.

__init__(record_id: str) → None
class schrodinger.application.models.library.abstract_library.AbstractModelLibrary

Bases: object

Abstract base class for model libraries.

Defines the core interface that all library implementations must support for CRUD operations.

createDefinition(model_def: ModelDefinition) → ModelDefinition

Add a model definition to the library and return the added definition.

Parameters:

model_def – The model definition to upload

Raises:

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

getDefinition(def_id: str, version: int | None = None) → ModelDefinition

Read and return a model definition from the library.

Parameters:

  • def_id – The definition ID to download

  • version – The specific version to download, or None for latest

Returns:

The model definition

Raises:

ModelNotFoundError – If the definition is not found

updateDefinition(model_def: ModelDefinition) → ModelDefinition

Update an existing model definition in the library and return the updated definition.

Parameters:

model_def – The model definition to update

Raises:
createConfiguration(model_config: ModelConfiguration) → ModelConfiguration

Add a model.config to the library and return the added configuration.

Parameters:

model_config – The model.config to upload

Raises:

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

getConfiguration(config_id: str, version: int | None = None) → ModelConfiguration

Read and return a model.config from the library.

Parameters:

  • config_id – The configuration ID to download

  • version – The specific version to download, or None for latest

Returns:

The model.config

Raises:

ModelNotFoundError – If the configuration is not found

getAllDefinitionIds() → list[str]

Get all definition IDs in the library.

Returns:

List of unique definition IDs

getAllConfigurationIds() → list[str]

Get all configuration IDs in the library.

Returns:

List of unique configuration IDs

getDefinitionVersions(def_id: str) → list[int]

Get all available versions for a definition ID.

Parameters:

def_id – The definition ID

Returns:

List of version numbers, sorted in ascending order

Raises:

ModelNotFoundError – If the definition ID is not found

getConfigurationVersions(config_id: str) → list[int]

Get all available versions for an configuration ID.

Parameters:

config_id – The configuration ID

Returns:

List of version numbers, sorted in ascending order

Raises:

ModelNotFoundError – If the configuration ID is not found

createExecutionRecord(record: ExecutionRecord) → ExecutionRecord

Add an execution record to the library and return the added record.

Parameters:

record – The execution record to upload

Raises:

ExecutionRecordExistsError – If a record with the same ID already exists

getExecutionRecord(record_id: str) → ExecutionRecord

Read and return the specified execution record.

Parameters:

record_id – The ID of the execution record to download

Raises:

ExecutionRecordNotFoundError – If the record is not found

getAllExecutionRecordIds() → list[str]

Get all execution record IDs in the library.

Returns:

List of unique execution record IDs

getCurrentUser() → str

Return the username of the current user.

getDefinitions(def_ids: list[str], version: int | None = None) → list[ModelDefinition]

Get multiple model definitions from the library.

Parameters:

  • def_ids – List of definition IDs to download

  • version – The specific version to download for all definitions, or None for latest

Returns:

List of model definitions in the same order as def_ids

Raises:

ModelNotFoundError – If any definition is not found

getConfigurations(config_ids: list[str], version: int | None = None) → list[ModelConfiguration]

Get multiple model.configs from the library.

Parameters:

  • config_ids – List of configuration IDs to download

  • version – The specific version to download for all configurations, or None for latest

Returns:

List of model.configs in the same order as config_ids

Raises:

ModelNotFoundError – If any configuration is not found

loadCompositeModel(config_id: str, version: int = None) → CompositeModel

Load a CompositeModel from an configuration ID.

Downloads the model.config and its definition from the library, builds the inheritance chain, and creates a populated CompositeModel.

Parameters:

  • config_id – The ID of the model.config to load

  • version – The version of the model.config (None for latest)

Returns:

A populated CompositeModel ready for execution

Raises:

ModelNotFoundError – If any configuration in the configuration chain can’t be found or if the definition isn’t found.

buildConfigurationChain(model_config: ModelConfiguration) → list[ModelConfiguration]

Build the inheritance chain for a model.config.

Returns the chain of parent configs starting with the root config and ending with the supplied config.

Parameters:

model_config – The model.config to build the chain for

Returns:

List of model.configs from root to the given config

recordModelExecution(composite_model: CompositeModel, start_time: datetime, end_time: datetime) → ExecutionRecord

Create, upload, and return a record of the current model.config being run.

Raises:

ExecutionRecordExistsError – If a record with the same ID already exists.