Adaptive Quadrature Methods
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 101
- Forks
- 40
- PR merge metrics
- No merged PRs in 30d
Description
Description
Add functionality to the Grid library for adaptive quadrature. Grid has quite efficient methods for (molecular and periodic) molecular integration. However, in cases where the accuracy of a grid is inadequate, one typically has to recompute, from scratch, with a larger grid. It would be better to have nested grids, where one can (ideally locally) improve the accuracy of the grid, without discarding the points that one has already computed.
📚 Package Description and Impact
Grid is a pure Python library for numerical integration, interpolation and differentiation of interest for the quantum chemistry community.
👷 What will you do?
Use a traditional Becke-style molecular grid, with nested radial (relatively easy) and angular (not too hard; see #258) points. This is effectively a way to adaptively prune a grid.
🏁 Expected Outcomes
- Implement Issue #258 .
- Implement adaptive radial grids.
- Use steps 3 and 4 to construct adaptive Becke-style grids.
- Write comprehensive tests and documentation for all new functionality.
- Write tutorial Jupyter notebooks that show how to use the new functionality.
| Required skills | Python, OOP |
| Preferred skills | Be comfortable with math and numerical algorithms. Experience with scientific programming can help |
| Project size | 175 hours, Medium |
| Difficulty | Medium 🤔 |
🙋 Mentors
| Marco Martínez-González | mmg870630_at_gmail_dot_com | @marco-2023 |
| Paul Ayers | ayers_at_mcmaster_dot_ca | @PaulWAyers |
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
Start by reviewing issue #258 and the existing Grid integration and Becke-style grid functionality. Implement nested angular and adaptive radial grids, then use them to build adaptive Becke-style grids. Done includes comprehensive tests, documentation, and tutorial Jupyter notebooks covering the new functionality.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- jupyter-notebook, python
- Domain
- data
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Quiet
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100