Updated AdvancedMH.jl wrapper and fixed compatibility issue. #322
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`quantise_diatomic` is now able to process a single configuration or a vector of multiple configurations. This improves performance for multiple configurations, as only one potential-specific binding curve is generated to analyse all configurations.
Added functions to calculate classical translational, rotational and vibrational energies from the ro-vibrational quantum numbers from quantise_diatomic.
AdvancedMH or one of its dependencies may have updated a keyword from "initial_config" to "initial_params". This caused NQCD to not deliver initial positions to the sampling chain correctly.
- Update ThermalMonteCarlo.jl with new keywords movement_ratio and stop_ratio, where movement_ratio=1-stop_ratio - Add warning for deprecated kwargs. - Update documentation with information about new keywords
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The last commit didn't actually pin MKL_jll like I wanted, but for some reason, tests are working now... |
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There are some additional changes in here that aren't related to this pull request. I've opened a new one: #325 |
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#320 was caused due to a breaking change in how AdvancedMH.jl handles the
init_paramskeyword.initial_paramsis now required instead. I've removed compatibility for lower versions of AdvancedMH.jl to be safe.#321 Has a non-breaking change to the movement-related keywords. Using the old
move_ratioandinternal_ratiowill now produce a warning. Old keywords could be removed entirely after some time.