Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Fix manual override of charge for pdb files. #881

Merged
merged 3 commits into from
Oct 4, 2023

Conversation

MtoLStoN
Copy link
Member

@MtoLStoN MtoLStoN commented Oct 4, 2023

Will close #872.

Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
@MtoLStoN MtoLStoN changed the title Fix manual override of charged for pdb files. Fix manual override of charge for pdb files. Oct 4, 2023
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
awvwgk
awvwgk previously approved these changes Oct 4, 2023
Copy link
Member

@awvwgk awvwgk 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 to me

Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
@MtoLStoN
Copy link
Member Author

MtoLStoN commented Oct 4, 2023

I may have overlooked a build issue while adding the warning (shame on me ;))

@MtoLStoN MtoLStoN merged commit d140d40 into grimme-lab:main Oct 4, 2023
11 checks passed
gorges97 pushed a commit to gorges97/xtb that referenced this pull request Mar 27, 2024
* Fix manual override of charge for pdb files.

Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.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.

Specifying total charge makes GFN-FF segfault using PDB input
3 participants