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.

Sign up for GitHub

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

Jump to bottom

Thorium (maybe other actinides) not supported #4

Closed
LaTruelle opened this issue Jul 1, 2022 · 2 comments
Closed

Thorium (maybe other actinides) not supported #4

LaTruelle opened this issue Jul 1, 2022 · 2 comments
Assignees
@ajs99778
Labels
bug Something isn't working

Comments

@LaTruelle
Copy link

Describe the bug
I cannot open a file containing a thorium atom.

To Reproduce
Open any Gaussian calculation with Th in it

Expected behavior
It should open!

Screenshots
image

It seems to be AaronTools based.
@LaTruelle LaTruelle added bug Something isn't working documentation Improvements or additions to documentation duplicate This issue or pull request already exists enhancement New feature or request question Further information is requested wontfix This will not be worked on labels Jul 1, 2022
@ajs99778
Copy link
Contributor

ajs99778 commented Jul 1, 2022

The version on the dev branch should be able to open these files: https://github.com/QChASM/SEQCROW/tree/dev

there's installation instructions if you scroll down to the readme. I'll make a few more changes before updating the toolshed version.

@ajs99778 ajs99778 removed documentation Improvements or additions to documentation duplicate This issue or pull request already exists enhancement New feature or request question Further information is requested wontfix This will not be worked on labels Jul 1, 2022
@LaTruelle
Copy link
Author

LaTruelle commented Jul 2, 2022 •
edited
Loading

Indeed, it works, thanks! I still get the error about the Radii from AaronTools, but I can at least open the files and plot orbitals.

Feel free to ask me for further testing if required!

This issue was closed.
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@ajs99778 ajs99778

Labels
bug Something isn't working
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
2 participants
@LaTruelle @ajs99778