inconsistency
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- Dominant language
- Python
- Stars
- 31
- Forks
- 12
- PR merge metrics
- No merged PRs in 30d
Description
1. the Born effective charge extracted by polaron_main is saved into a file named 'born.txt'. see line 800 of polaron_main: np.savetxt('born.txt', prim.symmetrize_born(borns).reshape((-1,3))
csld_main will read a file named 'born_charge.txt'
2. csld/csld/util/tool_for_original_shengbte.py needs to be corrected:
"import numpy as np" should be added the beginning line.
In the followiing lines:
32 trDirect=array(LPT1[0][0])-array(LPT2[i][0])
35 LPT2[j][0]=(array(LPT2[j][0])+trDirect).tolist()
36 lpt2[j][0]=(array(lpt2[j][0])+trDirect).tolist()
68 tmp=(array(allindex(i,origMappedOne2One))+1).tolist()
85 idx1=list(array(IntegerDigits(i,DIM, npt))+1)
87 idx2=list(array(IntegerDigits(j,DIM, npt))+1)
array---> np.array
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- Open a pull request that references the issue number.
Research direction
Compare the born.txt output in polaron_main around line 800 with the born_charge.txt input expected by csld_main. Then inspect csld/csld/util/tool_for_original_shengbte.py: add the stated NumPy import and review the listed array calls. Done means the filenames agree and the utility runs without undefined array references.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- numpy, python
- Domain
- tooling
- Issue type
- Bug
- Difficulty
- 2/5
- Estimated time
- 1-3 hours
- Activity status
- Stale
- Clarity
- Clearly specified
- Newbie friendliness
- 40/100