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Segment type based neighborlist #508

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baumeier opened this issue Jul 15, 2020 · 4 comments · Fixed by votca/xtp-tutorials#33
Closed

Segment type based neighborlist #508

baumeier opened this issue Jul 15, 2020 · 4 comments · Fixed by votca/xtp-tutorials#33
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@baumeier
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Segment type based neighborlist generation is not working. As the default calculator options define a <constant> cutoff, the bool _useConstantCutoff always evaluates to true in neighborlist.cc and the segment type part is never used.

@baumeier baumeier added the bug label Jul 15, 2020
felipeZ added a commit that referenced this issue Jul 15, 2020
felipeZ added a commit that referenced this issue Jul 15, 2020
@felipeZ
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felipeZ commented Jul 15, 2020

@baumeier I think that removing the constant property from the defaults should be enough. I need to add it on the tutorial

@JensWehner
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There are some calculators which change behaviour if a tag is present or not, that collides with having default values.

@felipeZ
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felipeZ commented Jul 15, 2020

There are some calculators which change behaviour if a tag is present or not, that collides with having default values.

I have removed the default, shall we do something else?

@felipeZ
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felipeZ commented Aug 4, 2020

solved by #509

@felipeZ felipeZ closed this as completed Aug 4, 2020
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3 participants