schrodinger.application.matsci.wfmanagement module¶

Module for saving, deleting and managing template workflow information

schrodinger.application.matsci.wfmanagement.case_insensitive_file_exists(directory, filename)¶

Check if filename exists in directory in case-insensitive manner

Parameters

directory (str) – Directory to check the file existence
filename (str) – Name of the file to be checked in case-insensitive manner

Returns

True if file exists else False

Return type

bool

schrodinger.application.matsci.wfmanagement.read_workflow_metadata(metadata_file)¶

Read the workflow metadata contents from metadata_file

Parameters: metadata_file (str) – Path to the metadata json file
Returns: A json dictionary of workflow name to metadata
Return type: dict[dict]
Raises: IOError, JSONDecodeError

schrodinger.application.matsci.wfmanagement.update_workflow_metadata(metadata_file, workflow_metadata, orig_name=None)¶

Update the metadata.json file for the given workflow_metadata. If an existing entry needs to be renamed and updated, then pass its name in orig_name.

Parameters

metadata_file (str) – Path to the metadata.json file
workflow_metadata (WorkflowMetadata) – An instance of WorkflowMetadata
orig_name (str) – Name of the key in metadata.json file

Raises

PermissionError, IOError, JSONDecodeError

schrodinger.application.matsci.wfmanagement.delete_workflow_metadata(metadata_file, workflow_name)¶

Delete the workflow metadata from metadata_file for the given workflow_name

Parameters

metadata_file (str) – Path to the metadata.json file
workflow_name (str) – Name of the key in metadata.json file

Raises

PermissionError, IOError, JSONDecodeError

schrodinger.application.matsci.wfmanagement.validate_workflow_name(name, reserved_names=None)¶

Validate the given workflow name. The name is checked in reserved_names list in case-insensitive manner because this will be used as filename for the workflow and on Windows filenames are case-insensitive

Parameters: reserved_names (list(str)) – List of names not to accept
Returns: Error string if name is invalid else empty string
Return type: str

class schrodinger.application.matsci.wfmanagement.WorkflowMetadata(name='', description='', tags='', suite='', creator='')¶

Bases: object

Class to hold the workflow metadata

__init__(name='', description='', tags='', suite='', creator='')¶

Parameters

name (str) – Workflow name
description (str) – Description of the workflow
tags (str) – Comma separated keywords that describes the workflow
suite (str) – Schrodinger suite version with which the workflow has been created
creator (str) – Workflow creator

as_dict()¶

Return the WorkflowMetadata as a dict

Returns: The instance as a dict
Return type: dict

classmethod from_dict(data)¶

Return an instance of WorkflowMetadata from a dict

Parameters: data (dict) – Workflow metadata as a dictionary

empty()¶

Check if the WorkflowMetadata is empty. A WorkflowMetadata is considered empty if all of its values are empty

Returns: True if empty else False
Return type: bool

equals(data)¶

Check if the data is same as this instance

Parameters: data (WorkflowMetadata) – Workflow metadata instance to compare

tostring()¶

Return the string represenation of the WorkflowMetadata object where all the data members are concatenated by space

Returns: String represenatation of this instance
Rtye: str

class schrodinger.application.matsci.wfmanagement.WorkflowMetadataFrame(layout=None, wkf_metadata=None, mode='view', user_update_function=None)¶

Bases: schrodinger.ui.qt.widgetmixins.basicmixins.MessageBoxMixin, schrodinger.ui.qt.swidgets.SFrame

GUI for the workflow metadata. This class can be created in 3 different modes, MODE_VIEW (read_only), MODE_CREATE (‘write_only’) and MODE_UPDATE (‘read/write’)

NAME = 'Name:'¶

DESCRIPTION = 'Description:'¶

TAGS = 'Tags:'¶

SUITE = 'Suite:'¶

CREATOR = 'Creator:'¶

MODE_VIEW = 'view'¶

MODE_CREATE = 'create'¶

MODE_UPDATE = 'update'¶

__init__(layout=None, wkf_metadata=None, mode='view', user_update_function=None)¶

Create an instance of WorkflowMetadataFrame based on the mode. If wkf_metadata is passed, then the frame is initialized with this data.

Parameters

wkf_metadata (WorkflowMetadata) – Instance of WorkflowMetadata
layout (QLayout) – The layout to place this WorkflowMetadataFrame
mode (MODE_VIEW, MODE_CREATE, MODE_UPDATE) – Mode in which to create the workflow metadata frame
user_update_function (func(WorkflowMetadata)) – A callback function to be called when a workflow is saved after editing (used in MODE_UPDATE)

createTopFrame()¶: Create top frame for Update mode that contains the edit, save and close buttons

createViewFrame()¶: Create the WorkflowMetadataFrame in view mode

createEditableFrame()¶: Create the WorkflowMetadataFrame in editable mode

setEditable(editable)¶

Set the Update mode’s view. This method is applicable only for Update mode.

Parameters: editable (bool) – Whether the Update mode is editable or not

setMetadata(wkf_metadata)¶

Update the metadata frame contents based on the wkf_metadata. If None is passed, then clear all the fields

Parameters: wkf_metadata (WorkflowMetadata) – Instance of WorkflowMetadata

getName()¶

Return the name of the current workflow metadata

Returns: Name of the current workflow metadata
Return type: str or None

getMetadata()¶

Return the current workflow metadata instance

Returns: Current workflow metadata instance
Return type: WorkflowMetadata

class schrodinger.application.matsci.wfmanagement.WorkflowNamerDialog(*args, reserved_names=None, **kwargs)¶

Bases: schrodinger.ui.qt.swidgets.SDialog

A dialog that allows the user to provide a name and metadata for a new workflow

__init__(*args, reserved_names=None, **kwargs)¶

Create a WorkflowNamerDialog instance

See parent class for documentation

Parameters: reserved_names (list) – List of reserved workflow names

layOut()¶: See parent class for documentation

accept()¶: See parent class for documentation

class schrodinger.application.matsci.wfmanagement.WorkflowFilterWidget(label=None, filterlabel='Filter:', filter='within', filterside='bottom', case=False, layout=None, **kwargs)¶

Bases: schrodinger.ui.qt.swidgets.SFilteredListWidget

List widget that filter workflows based on its metadata

filterList(filtervalue)¶

Filter the items in the list widget according to the contents of the LineEdit and our filter rules

Parameters: filtervalue (str) – The current value to filter the ListWidget by

class schrodinger.application.matsci.wfmanagement.WorkflowFinder(user_location='', std_location='', file_suffix='', reserved_names=None, **kwargs)¶

Bases: schrodinger.ui.qt.widgetmixins.basicmixins.MessageBoxMixin, schrodinger.ui.qt.swidgets.SFrame

Class that lists workflows under specified user_location and std_location. On selecting a workflow, it displays its metadata if available

NO_WORKFLOWS = 'No workflows found'¶

workflow_selection_changed¶

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

__init__(user_location='', std_location='', file_suffix='', reserved_names=None, **kwargs)¶

Create a WorkflowFinder instance

Parameters

user_location (str) – Directory that contains user created workflows
std_location – Directory that contains std workflows
file_suffix (str) – Workflow file suffix
reserved_names (list(str)) – List of reserved workflow names

workflowMetadataMode()¶

Mode in which the WorkflowMetadataFrame will be created.

Returns: WorkflowMetadataFrame creation mode
Return type: str

filterWorkflows(text, filtertext, case_sensitive)¶

Custom filter function to filter the listwidget entries. Checks if the filtertext is available in whole workflow metadata apart from the workflow name

Parameters

text (str) – Text to be filtered
filtertext (str) – Text to be searched for
case_sensitive (bool) – Enable case sensitive search if True

Returns

True if filtertext is found else False

Return type

bool

selectedWorkflowName()¶

Get the user-facing name for the selected workflow

Return type: str or None
Returns: The name of the selected workflow, or None if there is no selection

selectedWorkflowPath()¶

Get the path to the selected workflow

Return type: str or None
Returns: The path to the selected workflow, or None if there is no selection

selectedWorkflowBasename()¶

Return the basename of selected workflow file path

Return type: str or None
Returns: Basename of selected workflow filepath, or None if there is no selection

userWorkflow(workflow_path)¶

Check if the workflow_path is an user created workflow. Any workflow under self.user_location is treated as a user workflow

Returns: True if user workflow else False
Return type: bool

loadNewWorkflow()¶: Callback function when a workflow is selected in the list. Update the WorkflowMetadataFrame for the selected workflow

getUserText(workflow_filepath)¶

Return the user friendly name for the workflow based on the workflow_filepath

Returns: User friendly name from workflow filepath
Return type: str

getWorkflowPaths()¶

Get the list of workflow paths to be displyed

Returns: List of workflow paths to be displayed
Return type: list(str)

reset()¶: Reset the widgets

validate()¶

Validate that a workflow is selected

Return type: bool or (bool, str)
Returns: The bool is True if everything is OK, False if not. str is given if a dialog should pop up to show the given message. If bool is True, str will post as Question dialog.

class schrodinger.application.matsci.wfmanagement.WorkflowManagerMixin(*args, **kwargs)¶

Bases: object

A mixin to be used with WorkflowFinder that allows managing the workflows, like renaming the workflow, deleting the workflow and editing its metadata

__init__(*args, **kwargs)¶: Create a WorkflowManagerMixin instance

workflowMetadataMode()¶

Mode in which the WorkflowMetadataFrame will be created.

Returns: WorkflowMetadataFrame creation mode
Return type: str

onWorkflowSelected()¶: Slot called when workflow_selection_changed signal is emitted

updateMetadata(metadata)¶

Callback function called on saving the metadata. Rename the workflow file (if the name is modified) and update the workflow metadata file

Parameters: metadata (WorkflowMetadata) – Instance of WorkflowMetadata
Returns: True if success else False
Return type: bool

deleteWorkflow()¶: Delete the selected workflow

class schrodinger.application.matsci.wfmanagement.WorkflowManager(*args, **kwargs)¶

Bases: schrodinger.application.matsci.wfmanagement.WorkflowManagerMixin, schrodinger.application.matsci.wfmanagement.WorkflowFinder

Class that lists workflows and allows renaming workflows, deleting workflows and editing its metadata

class schrodinger.application.matsci.wfmanagement.BaseWorkflowFinderDialog(*args, user_location='', std_location='', file_suffix='', reserved_names=None, **kwargs)¶

Bases: schrodinger.ui.qt.swidgets.SDialog

A Base dialog that lists existing workflows. Should not be used directly

All subclasses _must_ implement createWidget method that creates and returns an instance of WorkflowFinder. This widget will be set as the main widget for the dialog

__init__(*args, user_location='', std_location='', file_suffix='', reserved_names=None, **kwargs)¶

Parameters

user_location (str) – Directory that contains user created workflows
std_location – Directory that contains std workflows
file_suffix (str) – Workflow file suffix
reserved_names (list(str)) – List of reserved workflow names

resizeDialog()¶: Subclasses can resize the dialog accordingly

layOut()¶: See parent class for documentation

createWidget(user_location='', std_location='', file_suffix='', reserved_names=None)¶

Create and return an instance of WorkflowFinder widget to be added to the dialog. To be implemented by subclasses.

Parameters

user_location (str) – Directory that contains user created workflows
std_location – Directory that contains std workflows
file_suffix (str) – Workflow file suffix
reserved_names (list(str)) – List of reserved workflow names

Returns

WorkflowFinder instance to be added to the dialog

Return type

WorkflowFinder

accept()¶: See parent class for documentation

class schrodinger.application.matsci.wfmanagement.WorkflowFinderDialog(*args, user_location='', std_location='', file_suffix='', reserved_names=None, **kwargs)¶

Bases: schrodinger.application.matsci.wfmanagement.BaseWorkflowFinderDialog

A dialog that allows the user to pick an existing workflow

createWidget(user_location='', std_location='', file_suffix='', reserved_names=None)¶: See parent class for documentation

class schrodinger.application.matsci.wfmanagement.WorkflowManagerDialog(*args, **kwargs)¶

Bases: schrodinger.application.matsci.wfmanagement.BaseWorkflowFinderDialog

A dialog that allows the user to manage the workflows, like edit the workflow metadata, rename and delete the workflow.

__init__(*args, **kwargs)¶: Initialize dialog with only Close button

createWidget(user_location='', std_location='', file_suffix='', reserved_names=None)¶: See parent class for documentation