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

Parse and store the full trajectory for an "internal" relaxation when using the summarize_run schema #1451

Open
Andrew-S-Rosen opened this issue Jan 1, 2024 · 2 comments
Open

Parse and store the full trajectory for an "internal" relaxation when using the summarize_run schema #1451

Andrew-S-Rosen opened this issue Jan 1, 2024 · 2 comments
Labels
enhancement New feature or request

Comments

@Andrew-S-Rosen
Copy link
Member

Andrew-S-Rosen commented Jan 1, 2024 •
edited

Had a look at run_calc(), maybe you even want to get all atoms using index = "::" so that the final result dict of the job contains all atoms object? This would be needed if the user run calculation = 'md' for example

Originally posted by @tomdemeyere in #1447 (comment)
@Andrew-S-Rosen Andrew-S-Rosen added the enhancement New feature or request label Jan 1, 2024
@Andrew-S-Rosen Andrew-S-Rosen mentioned this issue Jan 1, 2024
Merged
4 tasks
@Andrew-S-Rosen Andrew-S-Rosen changed the title Parse and store the full trajectory for an "internal" relaxation Parse and store the full trajectory for an "internal" relaxation using the summarize_run schema Jan 5, 2024
@Andrew-S-Rosen Andrew-S-Rosen changed the title Parse and store the full trajectory for an "internal" relaxation using the summarize_run schema Parse and store the full trajectory for an "internal" relaxation when using the summarize_run schema Jan 5, 2024
@Andrew-S-Rosen
Copy link
Member Author

@tomdemeyere how does using "::" that differs from ":"? I can't find anything about this in the docs.

@tomdemeyere
Copy link
Contributor

@Andrew-S-Rosen

Nothing 🙃, to the best of my knowledge, it is just me being used to it

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
enhancement New feature or request
Milestone
No milestone
Development

No branches or pull requests
2 participants
@Andrew-S-Rosen @tomdemeyere