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Let ffnb have a dynamic size #1104

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marcelmbn opened this issue Sep 18, 2024 · 0 comments · Fixed by #1105
Closed

Let ffnb have a dynamic size #1104

marcelmbn opened this issue Sep 18, 2024 · 0 comments · Fixed by #1105
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enhancement New feature or request method: GFN-FF Related to the GFN-FF method refactor Enhancing and optimizing source code for improved readability, maintainability, and performance

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@marcelmbn
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Is your feature request related to a problem? Please describe.
Currently, src/setparam.f90 looks as follows for ffnb:

   !> GFN-FF manual setup of nb list via xcontrol
   !  allows a maximum of 164 atoms neighbors to be changed
   !  ffnb(42,i) stores the number of neighbors of atom i
   integer :: ffnb(42,164) = -1

Describe the solution you'd like
Dynamic allocation of the number of atoms for which the neighbour list should be adapted.

Additional context
Implementation should start here:

case('ffnb' ); call rdblock(env,set_ffnb, line,id,copy,err,ncount)

@marcelmbn marcelmbn added enhancement New feature or request method: GFN-FF Related to the GFN-FF method refactor Enhancing and optimizing source code for improved readability, maintainability, and performance labels Sep 18, 2024
@marcelmbn marcelmbn linked a pull request Sep 18, 2024 that will close this issue
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Labels
enhancement New feature or request method: GFN-FF Related to the GFN-FF method refactor Enhancing and optimizing source code for improved readability, maintainability, and performance
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