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

DMETProblemDecomposition refactoring #378

Open
5 tasks
alexfleury-sb opened this issue May 15, 2024 · 0 comments
Open
5 tasks

DMETProblemDecomposition refactoring #378

alexfleury-sb opened this issue May 15, 2024 · 0 comments
Assignees
@ValentinS4t1qbit @alexfleury-sb
Labels
enhancement New feature or request performance Improve performance of an existing feature.

Comments

@alexfleury-sb
Copy link
Collaborator

DMETProblemDecomposition refactoring could be a long-term project, as it is an important module in our repo. Here is a task list I am creating and will be updating in the future for better transparency / if someone wants to tackle this endeavour.

  • Improve overal code efficiency and data flow.
  • Decouple PySCF from DMETProblemDecomposition.
  • Implement MPI parallelization.
  • Refactor "solvers" for better modularity.
  • Remove RDMs purification and post-processing from the DMET code. This is a task related to the modularity of solvers.
@alexfleury-sb alexfleury-sb added the enhancement New feature or request label May 15, 2024
@alexfleury-sb alexfleury-sb added the performance Improve performance of an existing feature. label May 27, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@ValentinS4t1qbit ValentinS4t1qbit

@alexfleury-sb alexfleury-sb

Labels
enhancement New feature or request performance Improve performance of an existing feature.
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
2 participants
@ValentinS4t1qbit @alexfleury-sb