Oscillator strength direct additions #28
Merged
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
danielhollas
suggested changes
Mar 8, 2025
danielhollas
left a comment
danielhollas
left a comment
There was a problem hiding this comment.
Some small comments, thank you!
|
|
||
| def read_data_direct_osc(self, excitation_energies_cm, oscillator_stregths): | ||
|
|
||
| self.infile = "Test_Filename" #stores the filename |
There was a problem hiding this comment.
This is weird, but I'll clean this up later.
Collaborator
Author
|
Rep_sampler has been improved to define the conversion factors and ensure the same (eV) units are used for all read methods. As such, acetalcall has also been changed to do the conversion before read_direct_osc. |
Co-authored-by: Daniel Hollas <[email protected]>
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Added a new method to represample where oscillator strengths can be added directly addressing issue #20.