Skip to content

extend --uhf keyword#1368

Merged
marvinfriede merged 2 commits intogrimme-lab:mainfrom
chselz:fix_issue_1162
Dec 10, 2025
Merged

extend --uhf keyword#1368
marvinfriede merged 2 commits intogrimme-lab:mainfrom
chselz:fix_issue_1162

Conversation

@chselz
Copy link
Contributor

@chselz chselz commented Dec 4, 2025

This should fix #1162

If this PR is accepted then I will change docs

Signed-off-by: Christian Selzer <cselzer@uni-bonn.de>
Copy link
Member

@lmseidler lmseidler left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

looks good but typo: explicite -> explicit

Signed-off-by: Christian Selzer <cselzer@uni-bonn.de>
@marvinfriede marvinfriede merged commit c3524d8 into grimme-lab:main Dec 10, 2025
24 checks passed
@chselz chselz deleted the fix_issue_1162 branch December 10, 2025 15:57
lmseidler pushed a commit to lmseidler/xtb that referenced this pull request Jan 27, 2026
* extend --uhf keyword

Signed-off-by: Christian Selzer <cselzer@uni-bonn.de>

* fix typo

Signed-off-by: Christian Selzer <cselzer@uni-bonn.de>

---------

Signed-off-by: Christian Selzer <cselzer@uni-bonn.de>
Co-authored-by: Christian Selzer <cselzer@uni-bonn.de>
Signed-off-by: lmseidler <seidler118@gmail.com>
lmseidler pushed a commit to lmseidler/xtb that referenced this pull request Jan 27, 2026
* extend --uhf keyword

Signed-off-by: Christian Selzer <cselzer@uni-bonn.de>

* fix typo

Signed-off-by: Christian Selzer <cselzer@uni-bonn.de>

---------

Signed-off-by: Christian Selzer <cselzer@uni-bonn.de>
Co-authored-by: Christian Selzer <cselzer@uni-bonn.de>
Signed-off-by: lmseidler <seidler118@gmail.com>
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

ONIOM calc not passing # of unpaired electrons

4 participants