NQCD / NQCDynamics.jl

Fast and flexible nonadiabatic molecular dynamics in Julia!
https://nqcd.github.io/NQCDynamics.jl/stable
MIT License
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Update AdvancedMH.jl wrapper for Monte Carlo sampling. #325

Closed Alexsp32 closed 9 months ago

Alexsp32 commented 10 months ago

2nd attempt at a PR without merging in extra stuff as well

https://github.com/NQCD/NQCDynamics.jl/issues/320 was caused due to a breaking change in how AdvancedMH.jl handles the init_params keyword. initial_params is now required instead. I've removed compatibility for lower versions of AdvancedMH.jl to be safe.

https://github.com/NQCD/NQCDynamics.jl/issues/321 Has a non-breaking change to the movement-related keywords. Using the old move_ratio and internal_ratio will now produce a warning. Old keywords could be removed entirely after some time.