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gromacs+gsd/hoomd readers, general dist function, issues fixed #70

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merged 51 commits into from
Nov 13, 2024

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@kay-ro kay-ro commented Oct 21, 2024

Fixed a lot of issues. These include

  • added gromacs reader
  • added gsd/hoomd reader
  • wrong times from average_func
  • a few small documentation issues
  • Cluster growth issues
  • added general distribution function
  • and others...

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kay-ro commented Oct 22, 2024

Todo:

  • check kdtree calculation in evaluate.GrowthRate() (and others)

@kay-ro kay-ro marked this pull request as draft October 22, 2024 13:07
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kay-ro commented Oct 23, 2024

I have checked the calculation of the kdtree. compared to the previous implementation, the coordinates used for the kdtree are at most different by values that are smaller than the precision of the used float32.
Only particle positions that are slightly outside the box have the periodic in-box coordinates compared to before.

@kay-ro kay-ro marked this pull request as ready for review October 23, 2024 15:14
@hechtprojects hechtprojects changed the base branch from main to develop November 13, 2024 13:10
@hechtprojects hechtprojects merged commit 96a8e9c into develop Nov 13, 2024
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@kay-ro kay-ro deleted the gromacs_reader branch November 13, 2024 13:38
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