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Experimental HybridTopProtocol (no-protein) - #110

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IAlibay merged 35 commits into
mainfrom
hybridtop
Jul 28, 2025
Merged

Experimental HybridTopProtocol (no-protein)#110
IAlibay merged 35 commits into
mainfrom
hybridtop

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@IAlibay

@IAlibay IAlibay commented Jul 21, 2025

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Fixes #82 #83

@IAlibay IAlibay linked an issue Jul 21, 2025 that may be closed by this pull request
@codecov

codecov Bot commented Jul 21, 2025

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Codecov Report

❌ Patch coverage is 92.61430% with 63 lines in your changes missing coverage. Please review.
✅ Project coverage is 95.57%. Comparing base (5d3976c) to head (7a0079e).
⚠️ Report is 51 commits behind head on main.

Files with missing lines Patch % Lines
src/pontibus/protocols/relative/hybridtop_units.py 84.04% 30 Missing ⚠️
...bus/tests/protocols/relative/test_protocol_slow.py 19.44% 29 Missing ⚠️
src/pontibus/tests/conftest.py 94.44% 2 Missing ⚠️
src/pontibus/utils/molecule_utils.py 94.11% 2 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #110      +/-   ##
==========================================
- Coverage   96.79%   95.57%   -1.22%     
==========================================
  Files          19       32      +13     
  Lines        1591     2398     +807     
==========================================
+ Hits         1540     2292     +752     
- Misses         51      106      +55     

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@IAlibay

IAlibay commented Jul 21, 2025

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pre-commit.ci autofix

@IAlibay

IAlibay commented Jul 21, 2025

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pre-commit.ci autofix

Comment thread src/pontibus/protocols/relative/hybridtop_units.py
Comment thread src/pontibus/protocols/relative/hybridtop_units.py Outdated
Comment thread src/pontibus/protocols/relative/hybridtop_units.py Outdated
@IAlibay IAlibay self-assigned this Jul 22, 2025
@IAlibay

IAlibay commented Jul 25, 2025

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pre-commit.ci autofix

@IAlibay

IAlibay commented Jul 28, 2025

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pre-commit.ci autofix

@IAlibay IAlibay changed the title [WIP] Experimental HybridTopProtocol (no-protein) Experimental HybridTopProtocol (no-protein) Jul 28, 2025
@IAlibay
IAlibay merged commit 217ab9a into main Jul 28, 2025
@IAlibay
IAlibay deleted the hybridtop branch July 28, 2025 14:35
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HybridTopologyProtocolResults HybridTopologyProtocolSettings

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