Code

Fix/214#248

Code

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fgrunewald wants to merge 9 commits intomastermarrink-lab/polyply_1.0:masterfrom fix/214marrink-lab/polyply_1.0:fix/214Copy head branch name to clipboard

+326-19

Commits

Commits on Jul 29, 2022

• fix multiblock input

  fgrunewald

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  bb94017

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• add error message details and test for when multiblock doesn't match resgraph sequence

  fgrunewald

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  67e967c

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Commits on Aug 1, 2022

• fix multi-block for single residue

  fgrunewald

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  09df05a

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• remove prints

  fgrunewald

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  49515e3

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• add test for two single residue mol multiblocks

  fgrunewald

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  8a253e8

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Commits on Aug 2, 2022

• simulation runner for polyply topologies

  fgrunewald

  committed
  f285353

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• basic workflow for topologies

  fgrunewald

  committed
  dbb6b9e

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• workflow for replica generato

  fgrunewald

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  1860566

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• allow for mdp defined workflow

  fgrunewald

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  9db2724

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