Closes: #37#39
Conversation
|
Codecov Report❌ Patch coverage is
📢 Thoughts on this report? Let us know! |
jonmarks12
left a comment
jonmarks12
left a comment
There was a problem hiding this comment.
Thanks for the PR Matt, this does address the core issue of raising, but I think some suggestible LLMs may have gotten carried away :). For now please revert all of the changes in coords.py except for the raising, and we can add a larger "cleanup" issue for another time/PR
| Issues = "https://github.com/thegomeslab/ML-FSM/issues" | ||
|
|
||
| [tool.pixi.project] | ||
| [tool.pixi.workspace] |
There was a problem hiding this comment.
Lets leave this alone for now
| return np.array(xyz_backup, dtype=np.float64) | ||
| raise RuntimeError( | ||
| f"Back transformation did not converge after {MAX_ITERATIONS} iterations.", | ||
| ) |
There was a problem hiding this comment.
This is what we really want from here.
| ) | |
| if niter > MAX_ITERATIONS: | |
| if self.verbose: | |
| print("R FUNCTION FAILED") | |
| if self.verbose: | |
| print(f"Iteration {niter}") | |
| if self.verbose: | |
| print(f"\tRMS(dx) = {rms_dx:10.5e}") | |
| if self.verbose: | |
| print(f"\tRMS(dq) = {rms_dq:10.5e}") | |
| if raise_on_fail: | |
| raise RuntimeError( | |
| f"Back transformation did not converge after {MAX_ITERATIONS} iterations.", | |
| ) | |
| else: | |
| return np.array(xyz_backup, dtype=np.float64) |
|
|
||
| .. code-block:: python | ||
|
|
||
| from pathlib import Path |
| @@ -31,7 +31,7 @@ To access the most recent features and bug fixes, install from source: | |||
| Optional: Calculator Dependencies | |||
| -------------------------------------- | |||
…e printing option.
This reverts commit cca7bad.
| @@ -1,7 +1,7 @@ | |||
| """Interpolation methods for constructing paths between endpoint geometries.""" | |||
|
|
|||
| from collections.abc import Callable | |||
|
@mattball30 Thank you for the contribution! The option to raise an error on backtransformation failure is a nice improvement. @jonmarks12 I've review the changes made in the PR and am ready to merge when you are. |
4 participants
coords.py Now raises error when backtransform fails.