deepmodeling / deepmodeling/DeePTB
Optimizing eigenvalue parsing in ABACUS calculation
Open
- Dominant language
- Python
- Stars
- 122
- Forks
- 36
- PR merge metrics
- No merged PRs in 30d
Description
### Background
Should support both scf and nscf output. Currently, it only reads the running_scf.log file. It needs to be fixed.
### Describe the solution you'd like
Support parsing the nscf output also.
### Additional Context
_No response_
Contributor guide
Research direction
Start by locating the code that parses running_scf.log and trace how eigenvalues are extracted from ABACUS output. Compare the existing scf path with the nscf output format; done means eigenvalues are parsed correctly from both outputs, with relevant tests or sample outputs run if available.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- data
- Issue type
- Bug
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100