From 3b5d2b1f4808fab8570f2c9b307dd11dc63c3c33 Mon Sep 17 00:00:00 2001 From: Joe Greener <jgreener@hotmail.co.uk> Date: Mon, 27 Jun 2022 18:42:16 +0100 Subject: [PATCH] update news, bump version --- NEWS.md | 11 +++++++++++ Project.toml | 2 +- 2 files changed, 12 insertions(+), 1 deletion(-) diff --git a/NEWS.md b/NEWS.md index ff5dccdb..97ccc465 100644 --- a/NEWS.md +++ b/NEWS.md @@ -1,5 +1,16 @@ # 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. diff --git a/Project.toml b/Project.toml index f9601eee..824f5bb3 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "Molly" uuid = "aa0f7f06-fcc0-5ec4-a7f3-a573f33f9c4c" authors = ["Joe G Greener <jgreener@hotmail.co.uk>"] -version = "0.10.4" +version = "0.11.0" [deps] AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"