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Melting: Add calculation notebook using Mishin pot#657

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Melting: Add calculation notebook using Mishin pot#657
prabhath-c wants to merge 1 commit into
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@prabhath-c
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  • Created new notebook: approximate_melting_point_calculation.ipynb
  • Uses Mishin EAM potential for Aluminum via get_potential_by_name
  • Implements bisection CNA method for melting point estimation
  • Includes proper structure preparation and parameter setup
  • Replaced problematic Morse potential with reliable Mishin potential
  • Added comprehensive documentation and expected results

…tial

- Created new notebook: approximate_melting_point_calculation.ipynb
- Uses Mishin EAM potential for Aluminum via get_potential_by_name
- Implements bisection CNA method for melting point estimation
- Includes proper structure preparation and parameter setup
- Replaced problematic Morse potential with reliable Mishin potential
- Added comprehensive documentation and expected results
@prabhath-c prabhath-c requested a review from jan-janssen as a code owner May 10, 2026 15:01
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coderabbitai Bot commented May 10, 2026

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@prabhath-c prabhath-c changed the title Add approximate melting point calculation notebook using Mishin pot Melting: Add calculation notebook using Mishin pot May 10, 2026
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codecov Bot commented May 10, 2026

Codecov Report

✅ All modified and coverable lines are covered by tests.
⚠️ Please upload report for BASE (melting_bisection@0e69b42). Learn more about missing BASE report.

Additional details and impacted files
@@                 Coverage Diff                  @@
##             melting_bisection     #657   +/-   ##
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  Coverage                     ?   84.86%           
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  Files                        ?       44           
  Lines                        ?     2504           
  Branches                     ?        0           
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  Hits                         ?     2125           
  Misses                       ?      379           
  Partials                     ?        0           

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@jan-janssen
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I would recommend extending the lammps_workflows.ipynb notebook so the workflow is directly available in the documentation:
https://atomistics.readthedocs.io/en/latest/lammps_workflows.html

@prabhath-c
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I would recommend extending the lammps_workflows.ipynb notebook so the workflow is directly available in the documentation: https://atomistics.readthedocs.io/en/latest/lammps_workflows.html

Sure Jan, will do soon

@jan-janssen jan-janssen marked this pull request as draft May 20, 2026 11:52
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