Lokasi ngalangkungan proxy:   [ UP ]  
[Ngawartoskeun bug]   [Panyetelan cookie]                
Skip to content

Add inverse derivative methods to BaseTransform#307

Open
marco-2023 wants to merge 5 commits into
theochem:masterfrom
marco-2023:transf_inv
Open

Add inverse derivative methods to BaseTransform#307
marco-2023 wants to merge 5 commits into
theochem:masterfrom
marco-2023:transf_inv

Conversation

@marco-2023

Copy link
Copy Markdown
Collaborator

Adds inverse-derivative methods to BaseTransform:
deriv_inverse
deriv2_inverse
deriv3_inverse

Added FD test for each one.

Copilot AI left a comment

Copy link
Copy Markdown
Contributor

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Pull request overview

This PR extends BaseTransform with analytic derivative helpers for the inverse mapping (deriv_inverse, deriv2_inverse, deriv3_inverse) and adds finite-difference tests to validate them for BeckeRTransform.

Changes:

  • Add generic inverse-derivative implementations to BaseTransform based on the forward derivatives evaluated at x = inverse(r).
  • Add finite-difference unit tests validating the new inverse-derivative methods for BeckeRTransform.

Reviewed changes

Copilot reviewed 2 out of 2 changed files in this pull request and generated 3 comments.

File Description
src/grid/rtransform.py Adds deriv_inverse, deriv2_inverse, and deriv3_inverse implementations to BaseTransform.
src/grid/tests/test_transform.py Adds finite-difference tests for the new inverse-derivative methods.

💡 Add Copilot custom instructions for smarter, more guided reviews. Learn how to get started.

Comment thread src/grid/tests/test_transform.py
Comment thread src/grid/tests/test_transform.py
Comment thread src/grid/tests/test_transform.py
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants