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Add swap #165
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Pull main to add_swap
fix import
Merge from main
update branch
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This pull request introduces several enhancements and refinements to the
calphycodebase, focusing on Monte Carlo swap functionality, composition scaling, and input handling. The changes improve functionality, add new features, and refine existing methods. Below is a categorized summary of the most important updates:Monte Carlo Swap Enhancements
run_integrationincalphy/alchemy.py, including commands for defining swap groups, performing swap moves, and logging swap details. This feature supports both forward and reverse swaps between specified atom types. [1] [2]MonteCarloclass incalphy/input.pyto define parameters for Monte Carlo swap moves, such as the number of swaps, swap types, and whether swaps are reversed. [1] [2]Composition Scaling Improvements
entropy_contributionincalphy/composition_transformation.pyto calculate the entropy contribution of a transformation.get_swap_typesmethod incalphy/composition_transformation.pyto determine the atom types involved in swaps.update_typesmethod incalphy/composition_transformation.pyfor more efficient handling of atom type updates.Input Handling and Validation
calphy/input.pyto support composition scaling and phase diagram modes, including new attributes likephase_nameandreference_composition.tqdmfor progress tracking when reading multiple calculations from input files.Miscellaneous Updates
phase_diagramincalphy/clitools.pyfor preparing inputs for phase diagram calculations.kbfromcalphy.integratorstocalphy/composition_transformation.pyfor entropy calculations.These changes collectively enhance the flexibility, usability, and performance of the
calphypackage.