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Changelog

[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.