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avoid double calc of bead_groups, fix randomization for msd#53

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JFRudzinski merged 7 commits intodevelopfrom
fix-msd-bead-groups
Jun 3, 2025
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avoid double calc of bead_groups, fix randomization for msd#53
JFRudzinski merged 7 commits intodevelopfrom
fix-msd-bead-groups

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@JFRudzinski JFRudzinski commented Jun 2, 2025 •
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  • randomization of mol selection for msd calc was being executed even for less than max_mols
  • randomization of mol selection was incorrect
  • bead_groups were being determined repeatedly unnecessarily
  • specify dev dependency version of bandstructurenormalizer and systemnormalizer to fix tests with newer NOMAD version

@JFRudzinski JFRudzinski requested review from ladinesa and removed request for ladinesa June 2, 2025 20:34
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JFRudzinski commented Jun 3, 2025

@ladinesa ok to merge now?

@JFRudzinski JFRudzinski merged commit 6e5e0d6 into develop Jun 3, 2025
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@JFRudzinski JFRudzinski deleted the fix-msd-bead-groups branch June 3, 2025 11:22
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