feat: implement frequency getters#247
Merged
Merged
Conversation
- Implements new getter functions that work with frequency calculations. - Includes `get_frequencies`, `get_imaginary_frequencies`, `is_pes_minimum`, and `is_pes_transition_state`. - Comes with a new example 56 that demonstrates how to use these in a transition state optimization.
timmyte
approved these changes
Jun 2, 2026
timmyte
left a comment
timmyte
left a comment
Contributor
There was a problem hiding this comment.
Thanks for adding these getters.
Please consider adding the threshold parameter consistently to all the new methods.
haneug
added a commit
to haneug/opi
that referenced
this pull request
Jun 2, 2026
## Closes Issues Closes faccts#246 ## Description - Implements new getter functions that work with frequency calculations. - Includes `get_frequencies`, `get_imaginary_frequencies`, `is_pes_minimum`, and `is_pes_transition_state`. - Comes with a new example 56 that demonstrates how to use these in a transition state optimization. --- ## Release Notes ### Added - Added `get_frequencies`, `get_imaginary_frequencies`, `is_pes_minimum`, and `is_pes_transition_state` to the `Output` class (faccts#247).
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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Closes Issues
Closes #246
Description
get_frequencies,get_imaginary_frequencies,is_pes_minimum, andis_pes_transition_state.Release Notes
Added
get_frequencies,get_imaginary_frequencies,is_pes_minimum, andis_pes_transition_stateto theOutputclass (feat: implement frequency getters #247).