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update news, bump version
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@jgreener64
jgreener64 committed Jun 27, 2022
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11 changes: 11 additions & 0 deletions NEWS.md
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# Molly.jl release notes

## v0.11.0 - Jun 2022

- `box_size` is renamed to `boundary` throughout. Boundaries of the form `SVector(1.0, 2.0, 3.0)` should be replaced by `CubicBoundary(1.0, 2.0, 3.0)`, allowing non-cubic boundaries to be added in future. Setting one or more values to `Inf` gives no boundary in that dimension. `RectangularBoundary` should be used for 2D simulations. `float_type`, `box_volume` and `AtomsBase.n_dimensions` are defined for boundaries.
- The recorded values in loggers are now accessed with `Base.values`. Loggers are now given to the `System` as a named tuple rather than as a `Dict` for performance reasons.
- `wrap_coords_vec` is renamed to `wrap_coords`, `wrap_coords` is renamed to `wrap_coord_1D`, `vector1D` is renamed to `vector_1D`, the `cutoff` argument to the implicit solvent models is renamed to `dist_cutoff`, and the `nl_dist` argument to `System` is renamed to `dist_neighbors`.
- The general `LangevinSplitting` simulator is added to allow a variety of integrators to be defined such as velocity Verlet (splitting `"BAB"`), the Langevin implementation in `Langevin` (`"BAOA"`), and symplectic Euler integrators (`"AB"` and `"BA"`).
- `GeneralObservableLogger` is added to periodically record a given observable throughout the simulation. Most existing loggers are changed to be cases of `GeneralObservableLogger`. `AverageObservableLogger` is also added and records a running average rather than storing observations.
- `TimeCorrelationLogger` is added to calculate correlations between observables. `AutoCorrelationLogger` corresponds to the case when the two observables are the same.
- The keyword argument `k` to `System`, `velocity` and `maxwell_boltzmann` allows a custom Boltzmann constant to be used.
- More of the package is made differentiable due to the use of UnitfulChainRules.jl.

## v0.10.4 - Jun 2022

- Visualisation is updated to use GLMakie.jl v0.6.
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2 changes: 1 addition & 1 deletion Project.toml
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name = "Molly"
uuid = "aa0f7f06-fcc0-5ec4-a7f3-a573f33f9c4c"
authors = ["Joe G Greener <[email protected]>"]
version = "0.10.4"
version = "0.11.0"

[deps]
AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"
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Registration pull request created: JuliaRegistries/General/63210

After the above pull request is merged, it is recommended that a tag is created on this repository for the registered package version.

This will be done automatically if the Julia TagBot GitHub Action is installed, or can be done manually through the github interface, or via:

git tag -a v0.11.0 -m "<description of version>" 3b5d2b1f4808fab8570f2c9b307dd11dc63c3c33
git push origin v0.11.0

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