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update news, bump version
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@jgreener64
jgreener64 committed Sep 1, 2023
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14 changes: 14 additions & 0 deletions NEWS.md
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# Molly.jl release notes

## v0.18.0 - Sep 2023

### Breaking changes
- Molar units are made more consistent throughout the package. If force and energy units are molar then the atomic masses should have a molar dimension, e.g. `u"g/mol"` rather than `u"u"`. The default Boltzmann constant `k` is chosen based on the `energy_units` given to a `System`.

### New features
- A constructor for `System` is added to convert from an AtomsBase.jl `AbstractSystem`.
- During `System` setup, checks are made for a consistent unit system and appropriate errors are thrown.
- Calculation of the hydrodynamic radius is added as `hydrodynamic_radius`.
- The `charges` function is added to give the partial charges of the atoms in a system.

### Bug fixes
- Issues with AtomsBase.jl integration are fixed.

## v0.17.0 - Jul 2023

### Breaking changes
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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 = "0.17.0"
version = "0.18.0"

[deps]
Atomix = "a9b6321e-bd34-4604-b9c9-b65b8de01458"
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Registration pull request created: JuliaRegistries/General/90643

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 v0.18.0 -m "<description of version>" 17f20ed3abd0a87862fa645b9ef00fded3812e37
git push origin v0.18.0

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