schrodinger.application.matsci.codeutils module¶

Module for utilities related to code maintenance

class schrodinger.application.matsci.codeutils.ModuleInfo(parents, name)¶

Bases: tuple

name¶: Alias for field number 1

parents¶: Alias for field number 0

schrodinger.application.matsci.codeutils.check_moved_variables(var_name, moved_variables, module_name)¶

Check if the target variable has been moved. If yes, post a warning when it was moved this or last release, and raise an error if it has been longer than that. Raises AttributeError if the variable was not moved.

Parameters

var_name (str) – Name of the target variable
moved_variables (tuple) – Tuple of tuples. Each inner tuple has a format of (module, moved_release, variables), where module is the new module name, moved_release is the release in which the variable was moved, and variables are the set of variables that were moved
module_name (str) – Name of the calling module, for attribute error msg

Raises

AttributeError – If var_name is not a moved variable

Return type

Any

Returns

The moved variable

schrodinger.application.matsci.codeutils.is_python_file(path)¶

Return whether the passed path is a python file

Parameters: path (str) – The file path
Return type: bool
Returns: Whether the path is a python file

schrodinger.application.matsci.codeutils.get_matsci_module_paths()¶

Return a dict of file paths and dot paths of all matsci modules, sorted

Return dict: A dict mapping file paths to dot paths

class schrodinger.application.matsci.codeutils.MissingModule(msg=None)¶

Bases: object

Dummy class to return instead of missing modules. Will raise if any attribute is accessed.

__init__(msg=None)¶

Parameters: msg (str) – the exception message

schrodinger.application.matsci.codeutils.get_safe_package(name)¶

Get a desmond or jaguar package without raising if the package doesn’t exist

Parameters

name (str) – “namespace.package” where namespace is either desmond or jaguar

Raises

ValueError – If the namespace is not included or correct
ImportError – If the package name is incorrect

Return type

module or MissingModule

Returns

The module or a MissingModule object

schrodinger.application.matsci.codeutils.get_imports(script_path, parent_required='matsci')¶

Gets all the imported module/methods in the passed script

Parameters

script_path (str) – The script path
parent_required (str) – Only include the methods and modules from the passed parent.

Returns

iterator of module info of imported module/methods

Return type

iter

schrodinger.application.matsci.codeutils.get_matsci_module_graph()¶

Get the directed graph for matsci module imports

Returns: Directed graph where each node is a matsci module and the edge represents importing of the module.
Return type: networkx.DiGraph

schrodinger.application.matsci.codeutils.is_python_pre311()¶

Check if the current Python version is earlier than 3.11

Return type: bool
Returns: True if using Python < 3.11, False if not

schrodinger.application.matsci.codeutils.is_missing_module(module)¶

Return True if the given module is a MissingModule.

Parameters: module (module or MissingModule) – the module
Return type: bool
Returns: True if the given module is a MissingModule

schrodinger.application.matsci.codeutils.get_enc_module()¶

Return the enc.py module.

Return type: module or MissingModule
Returns: the module or MissingModule