v0.21.0

Breaking changes

• Observable functions for GeneralObservableLogger now need to accept arbitrary keyword arguments, for example by adding kwargs... to the function call. This allows the logging changes described below.

Non-breaking changes

• Support for Julia versions before 1.9 is dropped. A package extension, rather than Requires.jl, is used to provide visualize when GLMakie.jl is imported.

New features

• ASECalculator is added, allowing Python ASE calculators to be used in Molly. The code is in a package extension available when PythonCall.jl is imported. It is the user's responsibility to have the required Python packages installed. Examples of using MACE and psi4 are given.
• current_forces and current_potential_energy can be used in logging functions to reuse properties calculated in the simulation step. They default to nothing when the properties are not available.
• Interaction types are allowed to be different for each replica in a ReplicaSystem.

Performance improvements

• PotentialEnergyLogger, TotalEnergyLogger and ForceLogger avoid recomputation when the relevant properties are calculated in the simulation step.

Bug fixes

• MollyCalculator now works in two dimensions and for other floating point types.