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adding intermediate generator to konnektor #51

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merged 10 commits into from
Sep 10, 2024
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RiesBen
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@RiesBen RiesBen commented Jun 21, 2024

This PR introduces Intermediators to Konnektor.
They can be used to generate an inbetween node between two molecules.

Additionally an example intermediator was implemented.

@RiesBen RiesBen added enhancement New feature or request Konnektor labels Jun 21, 2024
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pep8speaks commented Jun 21, 2024

Hello @RiesBen! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

Line 42:80: E501 line too long (82 > 79 characters)
Line 45:80: E501 line too long (87 > 79 characters)

Line 10:1: E722 do not use bare 'except'
Line 46:80: E501 line too long (87 > 79 characters)

Line 24:80: E501 line too long (84 > 79 characters)
Line 38:80: E501 line too long (83 > 79 characters)

Comment last updated at 2024-09-10 13:17:33 UTC

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codecov bot commented Jun 21, 2024

Codecov Report

Attention: Patch coverage is 0% with 60 lines in your changes missing coverage. Please review.

Project coverage is 87.06%. Comparing base (6a043ca) to head (8a5c602).
Report is 1 commits behind head on main.

Files Patch % Lines
...ork_tools/intermediate_generators/intermediator.py 0.00% 60 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main      #51      +/-   ##
==========================================
- Coverage   91.10%   87.06%   -4.05%     
==========================================
  Files          46       47       +1     
  Lines        1293     1353      +60     
==========================================
  Hits         1178     1178              
- Misses        115      175      +60     

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@RiesBen RiesBen changed the base branch from main to build_v1 September 10, 2024 11:50
@RiesBen RiesBen changed the title [WIP] - adding intermediate generator to konnektor adding intermediate generator to konnektor Sep 10, 2024
adding abstract class gufe style, making intermediator tokenizable.
@RiesBen RiesBen merged commit 257aad7 into build_v1 Sep 10, 2024
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3 participants