MD functionality - 0K and finite temp elastic constants #1
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
|
Check out this pull request on See visual diffs & provide feedback on Jupyter Notebooks. Powered by ReviewNB |
prabhath-c
changed the title
added 11 commits
August 6, 2025 17:10
There was a problem hiding this comment.
Pull Request Overview
This PR adds Jupyter notebooks implementing molecular dynamics (MD) workflows for computing temperature-dependent elastic constants of materials. The implementation includes:
- Functions for relaxing structures at 0K and finite temperatures
- Methods to calculate elastic constants (C11, C12, C44) from stress-strain relationships
- Convergence testing framework with parameterized studies
- Comparison against reference literature values for Copper
Reviewed Changes
Copilot reviewed 6 out of 16 changed files in this pull request and generated 1 comment.
| File | Description |
|---|---|
| hackathon/elastic_constants/MD/main.ipynb | Initial skeleton notebook with function signatures and background theory |
| hackathon/elastic_constants/MD/MD_30-07-25.ipynb | Early implementation with basic elastic constant calculations for Aluminum |
| hackathon/elastic_constants/MD/MD_23-07-25.ipynb | Intermediate version with improved structure and additional helper functions |
| hackathon/elastic_constants/MD/MD_22-10-25_ohne_job.ipynb | Complete implementation with convergence tests, data analysis, and validation against Copper reference data |
Comments suppressed due to low confidence (1)
hackathon/elastic_constants/MD/MD_23-07-25.ipynb:1
- The function signature includes unused parameters
strains,stresses, andenergies. These should either be utilized or removed to clarify the function's interface.
{
💡 Add Copilot custom instructions for smarter, more guided reviews. Learn how to get started.
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
No description provided.