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

Added basic bond function #170

Merged
merged 3 commits into from
Apr 9, 2024
Merged

Added basic bond function #170

merged 3 commits into from
Apr 9, 2024

Conversation

BraydenThompson
Copy link
Collaborator

Closes #153

Discussion

Added a function that gets the adjacency of the atoms in the .cube file, as well as the relevant positions within the graph for future plotting.

Testing

  • Run build.sh and make sure new dependencies install in .venv
  • Open up the notebook (make sure using the .venv Python kernel)
  • Execute the second cell, and make sure output for rhopol.cube matches the following screenshot.
    image

@dignojrteogalbo dignojrteogalbo self-requested a review April 8, 2024 23:45
dignojrteogalbo
dignojrteogalbo approved these changes Apr 9, 2024
View reviewed changes
Copy link
Collaborator

@dignojrteogalbo dignojrteogalbo 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. Be sure to merge and rebase on main before you squash and merge. Line 87 where plot_sphere_surface() is invoked has been changed.

matthew-oberg
matthew-oberg approved these changes Apr 9, 2024
View reviewed changes
Copy link
Collaborator

@matthew-oberg matthew-oberg 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!

@BraydenThompson BraydenThompson merged commit cbbd5c3 into main Apr 9, 2024
1 check passed
@BraydenThompson BraydenThompson deleted the task153 branch April 9, 2024 06:15
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@ryliewalsh ryliewalsh ryliewalsh approved these changes

@dignojrteogalbo dignojrteogalbo dignojrteogalbo approved these changes

@matthew-oberg matthew-oberg matthew-oberg approved these changes

Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.

Get bond data from .cube file
4 participants
@BraydenThompson @matthew-oberg @dignojrteogalbo @ryliewalsh