Elements 87 to 103 are now accessible via the element composition
#62
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
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
jonathan-schoeps
requested review from
marcelmbn and
thfroitzheim
as code owners
jonathan-schoeps
changed the title
element composition.element composition.
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
marcelmbn
requested changes
Oct 14, 2024
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
marcelmbn
requested changes
Oct 15, 2024
marcelmbn
requested changes
Oct 15, 2024
marcelmbn
changed the title
element composition.element composition
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
marcelmbn
requested changes
Oct 16, 2024
Co-authored-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
Co-authored-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
marcelmbn
requested changes
Oct 17, 2024
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
marcelmbn
approved these changes
Oct 17, 2024
|
LGTM. Great work! |
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Outdated suggestions cannot be applied.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.
Elements from 87 to 103 can now be integrated into the molecule when they are labeled in the element composition section. When the refinement engine is
xtb, the element is replaced by the lighter homologues. For the post process the element replacement is reverted.