aISS update #1089
Merged
aISS update #1089
Conversation
This file contains 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
Member
cplett
commented
Aug 19, 2024
cplett
commented
- Bug fixes for the aISS docking module related to Segfaults in aISS submodule with precompiled release 6.7.1 #1078 and Dock module not working in xtb v6.7.1 #1079
- Ensuring that the correct charges and coordination numbers are used for the GFN1-xTB and GFN2-xTB calculations during the aISS docking algorithm
Signed-off-by: cplett <[email protected]>
Signed-off-by: cplett <[email protected]>
This was referenced Aug 19, 2024
Signed-off-by: cplett <[email protected]>
Signed-off-by: cplett <[email protected]>
Signed-off-by: cplett <[email protected]>
marcelmbn
approved these changes
Sep 2, 2024
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Outdated suggestions cannot be applied.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.