Default value for cutoff/radius in open or semi-open BC
- Dominant language
- C++
- Stars
- 403
- Forks
- 154
- Avg merge
- 1d 13h
- Merged PRs (30d)
- 90
Description
**Describe the bug**
It was spotted that a few features set cutoff/radius to magic numbers when user input doesn't exist.
In the case periodic boundary condition (ppp), wigner seitz radius is a safe default.
However, with a open or semi-open boundary condition, the current magic number 10 is generally considered harmful. I feel it better to stop the code and demand user input.
It seems distance based jastrow factors and gofr estimator all carry a similar issue.
Contributor guide
Research direction
Trace the cutoff/radius defaults used by distance-based Jastrow factors and the gofr estimator for open and semi-open boundary conditions. Compare their behavior with the periodic-boundary Wigner–Seitz default; done means open or semi-open cases no longer silently use the magic value 10 and instead require user input.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cpp
- Domain
- hpc
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100