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@srmnitc srmnitc commented Apr 20, 2025

This pull request refines the handling of thermodynamic integration and simplifies the initialization logic for equilibration control in the calphy package. The most important changes include fixing a reference to the sigma parameter in the thermodynamic integration method and removing redundant conditional logic for setting the equilibration control.

Fixes and improvements in thermodynamic integration:

  • In calphy/liquid.py, corrected the reference to the sigma parameter by ensuring it is accessed from self.calc.uhlenbeck_ford_model instead of self.uhlenbeck_ford_model. This ensures consistency and prevents potential attribute errors.

Simplification of equilibration control logic:

  • In calphy/phase.py, removed redundant conditional checks for the reference phase when setting the equilibration control. The logic now directly sets the equilibration_control to "nose-hoover" without phase-specific conditions, simplifying the code.

@srmnitc srmnitc merged commit eab5e2b into main Apr 20, 2025
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@srmnitc srmnitc deleted the bug_fix branch April 20, 2025 21:20
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2 participants