Melting: Add calculation notebook using Mishin pot#657
Conversation
prabhath-c
commented
May 10, 2026
- 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
|
Check out this pull request on See visual diffs & provide feedback on Jupyter Notebooks. Powered by ReviewNB |
|
Important Review skippedAuto reviews are disabled on base/target branches other than the default branch. Please check the settings in the CodeRabbit UI or the ⚙️ Run configurationConfiguration used: defaults Review profile: CHILL Plan: Pro Run ID: You can disable this status message by setting the Use the checkbox below for a quick retry:
✨ Finishing Touches🧪 Generate unit tests (beta)
Tip 💬 Introducing Slack Agent: The best way for teams to turn conversations into code.Slack Agent is built on CodeRabbit's deep understanding of your code, so your team can collaborate across the entire SDLC without losing context.
Built for teams:
One agent for your entire SDLC. Right inside Slack. Thanks for using CodeRabbit! It's free for OSS, and your support helps us grow. If you like it, consider giving us a shout-out. Comment |
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## melting_bisection #657 +/- ##
====================================================
Coverage ? 84.86%
====================================================
Files ? 44
Lines ? 2504
Branches ? 0
====================================================
Hits ? 2125
Misses ? 379
Partials ? 0 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
|
|
I would recommend extending the lammps_workflows.ipynb notebook so the workflow is directly available in the documentation: |
Sure Jan, will do soon |