Adding new interaction v1

[abhishektiwari]

Adding new interaction v1

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[codecov-commenter]

❌ 2 Tests Failed:

Tests completed	Failed	Passed	Skipped
495	2	493	1

View the top 2 failed test(s) by shortest run time

tests/e2e/test_complete_workflow.py::TestPerformanceAndScaling::test_large_structure_analysis

Stack Traces | 33.3s run time

self = <tests.e2e.test_complete_workflow.TestPerformanceAndScaling object at 0x7f456ad6a350>

    def test_large_structure_analysis(self):
        """Test analysis performance with larger structures."""
        import time
    
        params = AnalysisParameters()
        analyzer = MolecularInteractionAnalyzer(parameters=params)
    
        # Test with 1luc.pdb (larger structure)
        start_time = time.time()
        success = analyzer.analyze_file('example_pdb_files/1luc.pdb')
        end_time = time.time()
    
        assert success
        analysis_time = end_time - start_time
    
        # Should complete reasonably fast (allowing for CI/slower systems)
>       assert analysis_time < 30.0, f"Analysis too slow: {analysis_time:.2f}s"
E       AssertionError: Analysis too slow: 33.32s
E       assert 33.317421674728394 < 30.0

tests/e2e/test_complete_workflow.py:272: AssertionError

tests/integration/test_new_interaction_analyzers.py::TestAnalyzerPerformance::test_analysis_completes_reasonably_fast

Stack Traces | 70.1s run time

self = <tests.integration.test_new_interaction_analyzers.TestAnalyzerPerformance object at 0x7f45698ecf40>

    def test_analysis_completes_reasonably_fast(self):
        """Test that analysis with new interactions completes in reasonable time."""
        import time
    
        params = AnalysisParameters()
        analyzer = MolecularInteractionAnalyzer(parameters=params)
    
        start_time = time.time()
        success = analyzer.analyze_file('example_pdb_files/7nwd.pdb')
        end_time = time.time()
    
        analysis_time = end_time - start_time
    
        assert success, "Analysis failed"
>       assert analysis_time < 60.0, f"Analysis took too long: {analysis_time:.2f}s"
E       AssertionError: Analysis took too long: 70.05s
E       assert 70.05074954032898 < 60.0

tests/integration/test_new_interaction_analyzers.py:392: AssertionError

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[github-actions]

🚧 Pre-release Ready

A pre-release has been created for this PR: v2.2.15-pr33.fded073

Quick Install

From PyPI (recommended):

pip install hbat==2.2.15.rc33266260595

From GitHub Release:

pip install https://github.com/abhishektiwari/hbat/releases/download/v2.2.15-pr33.fded073/hbat-2.2.15.rc33266260595-py3-none-any.whl

Available Artifacts

• Python: wheel and source distribution
• macOS: DMG installer
• Linux: AppImage, DEB package, and standalone executables
• Conda: conda package
• Documentation: HTML documentation zip file

View all artifacts at: https://github.com/abhishektiwari/hbat/releases/tag/v2.2.15-pr33.fded073

[github-actions]

🚧 Pre-release Ready

A pre-release has been created for this PR: v2.2.15-pr33.cb9a162

Quick Install

From PyPI (recommended):

pip install hbat==2.2.15.rc33213492066

From GitHub Release:

pip install https://github.com/abhishektiwari/hbat/releases/download/v2.2.15-pr33.cb9a162/hbat-2.2.15.rc33213492066-py3-none-any.whl

Available Artifacts

• Python: wheel and source distribution
• macOS: DMG installer
• Linux: AppImage, DEB package, and standalone executables
• Conda: conda package
• Documentation: HTML documentation zip file

View all artifacts at: https://github.com/abhishektiwari/hbat/releases/tag/v2.2.15-pr33.cb9a162

[github-actions]

🚧 Pre-release Ready

A pre-release has been created for this PR: v2.2.15-pr33.2c83cda

Quick Install

From PyPI (recommended):

pip install hbat==2.2.15.rc3346677210

From GitHub Release:

pip install https://github.com/abhishektiwari/hbat/releases/download/v2.2.15-pr33.2c83cda/hbat-2.2.15.rc3346677210-py3-none-any.whl

Available Artifacts

• Python: wheel and source distribution
• macOS: DMG installer
• Linux: AppImage, DEB package, and standalone executables
• Conda: conda package
• Documentation: HTML documentation zip file

View all artifacts at: https://github.com/abhishektiwari/hbat/releases/tag/v2.2.15-pr33.2c83cda

[github-actions]

🚧 Pre-release Ready

A pre-release has been created for this PR: v2.2.15-pr33.b658e11

Quick Install

From PyPI (recommended):

pip install hbat==2.2.15.rc33191204881

From GitHub Release:

pip install https://github.com/abhishektiwari/hbat/releases/download/v2.2.15-pr33.b658e11/hbat-2.2.15.rc33191204881-py3-none-any.whl

Available Artifacts

• Python: wheel and source distribution
• macOS: DMG installer
• Linux: AppImage, DEB package, and standalone executables
• Conda: conda package
• Documentation: HTML documentation zip file

View all artifacts at: https://github.com/abhishektiwari/hbat/releases/tag/v2.2.15-pr33.b658e11

[github-actions]

🚧 Pre-release Ready

A pre-release has been created for this PR: v2.2.15-pr33.6a331d6

Quick Install

From PyPI (recommended):

pip install hbat==2.2.15.rc33111358422

From GitHub Release:

pip install https://github.com/abhishektiwari/hbat/releases/download/v2.2.15-pr33.6a331d6/hbat-2.2.15.rc33111358422-py3-none-any.whl

Available Artifacts

• Python: wheel and source distribution
• macOS: DMG installer
• Linux: AppImage, DEB package, and standalone executables
• Conda: conda package
• Documentation: HTML documentation zip file

View all artifacts at: https://github.com/abhishektiwari/hbat/releases/tag/v2.2.15-pr33.6a331d6

[github-actions]

🚧 Pre-release Ready

A pre-release has been created for this PR: v2.2.15-pr33.999e951

Quick Install

From PyPI (recommended):

pip install hbat==2.2.15.rc33161081681

From GitHub Release:

pip install https://github.com/abhishektiwari/hbat/releases/download/v2.2.15-pr33.999e951/hbat-2.2.15.rc33161081681-py3-none-any.whl

Available Artifacts

• Python: wheel and source distribution
• macOS: DMG installer
• Linux: AppImage, DEB package, and standalone executables
• Conda: conda package
• Documentation: HTML documentation zip file

View all artifacts at: https://github.com/abhishektiwari/hbat/releases/tag/v2.2.15-pr33.999e951