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Fix #45 Update rho utils #46

Merged
merged 25 commits into from
May 17, 2024
Merged

Fix #45 Update rho utils #46

merged 25 commits into from
May 17, 2024

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YAY-C
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@YAY-C YAY-C commented May 7, 2024

Includes all changes mentioned in issue #45

I changed/added a few options/tools:

  1. added a progressbar (from progressbar2 python package)

also now most of the func have a two-level output printing (1st is the progressbar)

  1. load_reps() function can load local, global representation and returns typed arrays
  2. also have some function to build reaction representations from atomic reps

but maybe we don't need that one anymore?

Let me know if something looks wrong or useless

@YAY-C YAY-C linked an issue May 7, 2024 that may be closed by this pull request
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I'll also try to add tests for the main functionalities!

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@YAY-C YAY-C requested a review from briling May 7, 2024 14:20
@YAY-C YAY-C self-assigned this May 8, 2024
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  • Changed the progressbar module everywhere.
    And added one kwarg for it (and left the printlevel as it was)
  • Added a scrdir parameter to the load_reps()
  • Made tests for load_reps() and load_mols()

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Could you please resolve the older comments (those which are not about is None)?

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Let me know if you feel like the comments are not clear enough!

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@YAY-C YAY-C requested a review from briling May 13, 2024 16:40
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I think I found an ok solution

  • created a function to evaluate the data

Let me know if it reads better!
also I made a few tests, but some more could be useful maybe

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@briling briling merged commit f02605e into master May 17, 2024
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@briling briling deleted the update_rho_utils branch May 17, 2024 15:27
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update_rho_utils
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