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Changelog

[0.0.3]

  • Bumped NumPy version to 2.1.3 in tests
  • Fixed issue with .codecov.yml for quansino.type_hints module
  • Releasing for Zenodo DOI

[0.0.2]

Added

Grand Canonical Monte Carlo

  • Added implementation of Grand Canonical (μVT) Monte Carlo ensemble
  • Introduced GrandCanonical class with support for chemical potential calculations
  • Added GrandCanonicalCriteria for move acceptance in Grand Canonical ensemble
  • Implemented particle insertion and deletion moves with volume consideration

Monte Carlo Core Improvements

  • Introduced generics for improved type safety across Monte Carlo implementations
  • Added generic Context system for managing simulation state
  • Implemented MoveStorage for better organization of moves and their parameters
  • Added comprehensive acceptance criteria framework
  • Improved move selection and probability handling

Moves and Operations

  • Added composite displacement moves through CompositeDisplacementMove
  • Improved exchange moves with better particle tracking
  • Enhanced move operations with clearer separation of concerns
  • Added support for molecular insertions and deletions
  • Improved handling of move constraints and boundaries

Python Support

  • Updated Python version requirements to 3.12+
  • Added support for Python 3.13
  • Removed support for Python 3.10 and 3.11

Code Quality

  • Added improved type hints throughout the codebase
  • Enhanced error handling and validation
  • Improved code organization and modularity
  • Added more comprehensive unit tests
  • Implemented better class inheritance structures

Logging and I/O

  • Enhanced logging system with better formatting
  • Improved header handling in log files
  • Added more flexible field formatting options
  • Better handling of logging contexts
  • Added support for stress tensor logging

Internal Changes

  • Reorganized package structure
  • Improved test coverage
  • Enhanced type safety with generics
  • Better separation of concerns in move implementations
  • Improved code reusability and maintainability

[0.0.1]

Added

  • README.md, setting up the template and cleaning up the documentation.
  • Base class for BaseMove and MonteCarlo.
  • DisplacementMove, ExchangeMove for displacement and exchange moves.
  • DisplacementContext, ExchangeContext for context management between moves and simulation objects.
  • Canonical class for canonical ensemble NVT simulations.
  • Various operations for DisplacementMove and ExchangeMove, such as Ball, Sphere and Box operations.
  • ForceBias class based on the work of K. M Bal and E. C. Neyts, J. Chem. Phys. 141, 204104 (2014).
  • Added the logo for the project.
  • Set up the CI/CD pipeline with GitHub Actions.
  • Various utils for supporting the project such as search_molecules and reinsert_atoms.