Skip to content

Conversation

@srmnitc
Copy link
Member

@srmnitc srmnitc commented Apr 21, 2025

This pull request updates the run_integration method in calphy/liquid.py to improve flexibility and accuracy in defining simulation parameters. The changes primarily focus on making the ufm (Uhlenbeck-Ford model) parameters configurable through class attributes instead of hardcoding them.

Key changes to simulation parameter configuration:

  • Updated the pair_style command to use the ufm_cutoff attribute instead of a hardcoded value [1] [2].
  • Modified the pair_coeff command to include the sigma parameter from the uhlenbeck_ford_model attribute, making it more flexible and aligned with the model's configuration.

@srmnitc srmnitc merged commit 795cb37 into main Apr 21, 2025
1 check passed
@srmnitc srmnitc deleted the further_ufm_fix branch April 21, 2025 10:02
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants