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

Docs: Add documentation on restart usage and logic #916

Open
3 tasks
mbercx opened this issue Apr 15, 2023 · 0 comments
Open
3 tasks

Docs: Add documentation on restart usage and logic #916

mbercx opened this issue Apr 15, 2023 · 0 comments

Comments

@mbercx
Copy link
Member

mbercx commented Apr 15, 2023

Understanding and implementing all the restarting use cases in Quantum ESPRESSO is not for the faint of heart. We've done a lot of work lately on improving the restart functionality in aiida-quantumespresso, and the number of discussions on the topic spread of various issues and PRs is massive. Now we should do the exercise of writing all this knowledge down in the documentation. Specifically, we should:

  • Give a basic explanation of how restarting works in QE (at least for pw.x).
  • Document validation and other implementation choices in some "design" documentation.
  • Document the usage of restarting calculations in how-to's.

Some related issues and PRs that contain valuable discussions:

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

No branches or pull requests

1 participant