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Report a bug about the difference of i.stack between command line and python methods because of the weight parameter #12

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ShengLin1001 opened this issue Apr 9, 2024 · 2 comments

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@ShengLin1001
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Hello, Dr. Roman.
I've send your email last week.😊
I found it's a nice tool reached the balance between fast calculating, completeness of theory and user-friendly usage.
And i still have some simple problems, hope you could help me solve it.
When I run hetbuilder build -N 5 -t 2 -w 0 CONTCAR_SiO_film CONTCAR_FCC_film on the attachment, I found it cant be controlled by the weight parameters.

  • First, I found the output didn't changed although different weight, when i use the command line method.
  • Second, I use the python method to generate series of heterostructure, It's extremelly well controlled by the weight parameter.
  • And then, I compared the i.stack output between these two methods (see attachement).
  • Lastly, I find the output of command line methods always consistent with the w = 0.5. It seems like a default value and I couldnt changed it when I run.
  • And I've read your code carefully, but I couldn't fix this simple bug✨

Looking forward to your reply,
Sincerely,
Louis 😉

@ShengLin1001
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test_weight.zip

@hongyi-zhao
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This issue has been resolved, please see this commit.

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