deepmodeling / deepmodeling/DeePTB

Optimizing eigenvalue parsing in ABACUS calculation

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#148 0 comments 0 reactions 0 assignees View on GitHub
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

Open the contributing 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

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