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Update documentation and clean up repo #80

Merged
merged 29 commits into from
Sep 25, 2023
Merged

Update documentation and clean up repo #80

merged 29 commits into from
Sep 25, 2023

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saratk1
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@saratk1 saratk1 commented Aug 2, 2023

Description

This PR intends to update some parts of the code, the documentation, adjust nomenclature and remove old code.

Todos

  • change QML to NNP
  • update documentation
  • update equilibrium sampling and endstate correction scripts
  • update Protocol and Results class
  • integrate changes of SMCProtocol
  • update tests
  • remove old torsion plot code

Status

  • Ready to go

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codecov-commenter commented Aug 21, 2023

Codecov Report

Merging #80 (0e3aec7) into main (0638890) will increase coverage by 9.39%.
The diff coverage is 71.22%.

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Additional details and impacted files

@saratk1 saratk1 requested a review from wiederm August 23, 2023 07:51
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@wiederm wiederm left a comment

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Great Work! Thank you very much for the changes! 🎉

@saratk1 saratk1 merged commit a655e0f into main Sep 25, 2023
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@saratk1 saratk1 deleted the update_doc branch September 25, 2023 10:15
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3 participants