Refactor derivative operator creation with factory function #115
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This commit introduces a new factory function `Derivative` to the `derivatives` module. This function streamlines the creation of derivative operators by allowing users to specify the type of derivative operator they wish to create using a string identifier. The supported types are "center", "simple", "forward", "backward", "b-spline", and "ph", which correspond to the ABGVOperator with specific parameters and the BSOperator and PHOperator with a specified order. The factory function returns a unique pointer to the created derivative operator, ensuring proper memory management and simplifying the Python interface. Additionally, this commit removes the direct exposure of the specific derivative operator classes to the Python interface, encouraging the use of the new factory function for creating derivative operators.
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Excellent! Perhaps add a default also for the |
stigrj
approved these changes
Mar 27, 2024
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Refactor Derivative Operator Creation
This pull request introduces a significant refactor to the way derivative operators are created within the
vampyrPython interface. A new factory function namedDerivativehas been added to simplify the creation process and provide a more intuitive interface for users.Usage Instructions:
To create a derivative operator, you can now use the
Derivativefunction with the desired type as a string argument. Here are the possible types and their corresponding operator configurations:"center": Creates an ABGVOperator with parameters (0.5, 0.5)"simple": Creates an ABGVOperator with parameters (0.0, 0.0)"forward": Creates an ABGVOperator with parameters (0.0, 1.0)"backward": Creates an ABGVOperator with parameters (1.0, 0.0)"b-spline": Creates a BSOperator with a specified order (default is 1)"ph": Creates a PHOperator with a specified order (default is 1)Here's an example of how to use the new interface: