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small improvements #447

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jmbuhr opened this issue Jun 25, 2024 · 0 comments
Open
1 of 7 tasks

small improvements #447

jmbuhr opened this issue Jun 25, 2024 · 0 comments

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@jmbuhr
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jmbuhr commented Jun 25, 2024

  • docs: specify to call your logger kimmdy.<pluginname>
  • logging of recipe steps should specify that it's an ix (0-based), not id
  • fix analysing reactions results csvs that contain new custom functions
  • analysis tools (trjconcat) do weird things
  • should we accept np.int subtypes fore RecipeSteps as well instead of just int?
  • general inconsistencies between xtc, trr, both
  • plugin authoring: xtc = files.input["xtc"] vs xtc = files.input.get("xtc")... AutofillDict is very clever, but needs better documentation. Maybe too clever.
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