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update_rho_utils #45

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YAY-C opened this issue May 7, 2024 · 0 comments · Fixed by #46
Closed

update_rho_utils #45

YAY-C opened this issue May 7, 2024 · 0 comments · Fixed by #46
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YAY-C commented May 7, 2024

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 a pull request May 7, 2024 that will close this issue
Fix #45 Update rho utils #46
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@YAY-C YAY-C mentioned this issue May 7, 2024
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@YAY-C YAY-C self-assigned this May 7, 2024
briling pushed a commit that referenced this issue May 17, 2024
@YAY-C
Fix #45 Update rho utils (#46)
f02605e 
* corrected bug in load_mols(); added load_reps() and build_reaction() functions
* fixed bugs for local representations; add symbol grouping funcitons for global reps
* fixed bug in loading representations
* Fix gh-test by setting `srcdir` and making list of names (not paths)
* Add test for `load_mols()` and activate progress bar output
* Added tests for `load_reps()` with various data-structure
* Created func to check data structure and tests for it
* Add kwarg for user-defined input file format
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Fix #45 Update rho utils lcmd-epfl/Q-stack
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