deepmodeling / deepmodeling/tbplas
[Code scan] Forward c in make_graphene_rect's reshape path
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Description
This issue comes from a Codex global scan of deepmodeling/tbplas at commit 4d3652b3dba8eb930e4869a6d41074f62d703692.
Severity: Medium
`make_graphene_rect(from_scratch=False, c=...)` rebuilds the rectangular cell by reshaping a diamond graphene cell, but it calls `make_graphene_diamond(t=t)` without forwarding `c`. Callers who request a non-default c-axis get a reshaped cell based on `c=1.0` instead.
Code reference:
https://github.com/deepmodeling/tbplas/blob/4d3652b3dba8eb930e4869a6d41074f62d703692/tbplas/materials/graphene.py#L68-L71
Suggested fix: call `make_graphene_diamond(c=c, t=t)` in the reshape branch.
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Research direction
Read tbplas/materials/graphene.py around lines 68-71 and trace the reshape branch of make_graphene_rect. Verify that a non-default c value is passed through to the diamond-cell construction and that the resulting rectangular cell uses that value.
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Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 1/5
- Estimated time
- Under an hour
- Activity status
- Quiet
- Clarity
- Clearly specified
- Newbie friendliness
- 88/100