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news entry and bump version
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jgreener64 committed Sep 28, 2021
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6 changes: 6 additions & 0 deletions NEWS.md
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# Molly.jl release notes

## v0.4.0 - Sep 2021

- Unitful.jl support is added and recommended for use, meaning numbers have physical meaning and many errors are caught. More type parameters have been added to various types to allow this. It is still possible to run simulations without units by specifying the `force_unit` and `energy_unit` arguments to `Simulation`.
- Interaction constructors with keyword arguments are added or improved.
- The maximum force for non-bonded interactions is removed.

## v0.3.0 - May 2021

- The spelling of "neighbour" is changed to "neighbor" throughout the package. This affects `NoNeighborFinder`, `DistanceNeighborFinder`, `TreeNeighborFinder`, `find_neighbors!` and the `neighbor_finder` argument to `Simulation`.
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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 = "0.3.0"
version = "0.4.0"

[deps]
BioStructures = "de9282ab-8554-53be-b2d6-f6c222edabfc"
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1 change: 1 addition & 0 deletions docs/src/docs.md
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Expand Up @@ -352,6 +352,7 @@ The performance overhead of using units is minimal.

All your interaction types need to return the same units of force and energy or the simulation will not run.
By default these are `kJ * mol^-1 * nm^-1` for force and `kJ * mol^-1` for energy, but this can be changed using the `force_unit` and `energy_unit` arguments to [`Simulation`](@ref).
If you need to strip units for downstream analysis, use the `ustrip` function.

## Forces

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Registration pull request created: JuliaRegistries/General/45670

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 v0.4.0 -m "<description of version>" fc754b89e6a233f4851f50d2c0b5c38c4a36d654
git push origin v0.4.0

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