Objective 2
Open
Nobody has claimed this yet.
- Dominant language
- C++
- Stars
- 1
- Forks
- 2
- Avg merge
- 2d 8h
- Merged PRs (30d)
- 6
Description
We budgeted 6 months for this objective.
Tasks:
- Combine the spherical (t)-design quadrature with our DFT-UQ implementation.
- Compare the spherical (t)-design quadrature to the Lebedev quadrature focusing on differences in accuracy and performance.
- Performance tuning as necessary for the resulting DFT calculation to be readily applicable to systems containing 50 or more atoms.
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
No files, tests, or entry points are identified. Start by locating the DFT-UQ implementation and the existing spherical (t)-design and Lebedev quadrature code, then determine how they are combined and benchmarked. Done means the combined calculation works, accuracy and performance are compared, and the resulting DFT calculation is tuned for systems of at least 50 atoms.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cpp
- Domain
- hpc, performance
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 15/100