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update news, bump version
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@jgreener64
jgreener64 committed Feb 8, 2024
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11 changes: 11 additions & 0 deletions NEWS.md
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# Molly.jl release notes

## v0.19.0 - Feb 2024

### Breaking changes
- General interactions are changed to use the AtomsCalculators.jl interface, allowing simulations to be run with calculators from other packages. A tuple of interactions compatible with the AtomsCalculators.jl interface should be given to `general_inters` when constructing a `System`. `ImplicitSolventOBC`, `ImplicitSolventGBN2` and `MullerBrown` are changed to be calculators.
- The type parameters of `System` and `ReplicaSystem` are changed.

### New features
- `forces`, `accelerations`, `potential_energy`, `total_energy`, `virial` and `pressure` now calculate the neighbors by default when called without neighbors. If they are being reused, neighbors should be pre-computed as before for performance.
- `System` and `ReplicaSystem` now have a `data` field, set with the `data` keyword argument to the constructors, that can be used to store arbitrary data. This data can be accessed inside simulators.
- `LennardJonesSoftCore`, `CoulombSoftCore` and custom atom types are now compatible with gradients.

## v0.18.4 - Jan 2024

### Bug fixes
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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 = "0.18.4"
version = "0.19.0"

[deps]
Atomix = "a9b6321e-bd34-4604-b9c9-b65b8de01458"
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Registration pull request created: JuliaRegistries/General/100461

Tip: Release Notes

Did you know you can add release notes too? Just add markdown formatted text underneath the comment after the text
"Release notes:" and it will be added to the registry PR, and if TagBot is installed it will also be added to the
release that TagBot creates. i.e.

@JuliaRegistrator register

Release notes:

## Breaking changes

- blah

To add them here just re-invoke and the PR will be updated.

Tagging

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 v0.19.0 -m "<description of version>" bc319c23515baad7965edcfd5d0473a1443881f8
git push origin v0.19.0

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