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update news, bump version
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@jgreener64
jgreener64 committed Mar 19, 2024
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17 changes: 17 additions & 0 deletions NEWS.md
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# Molly.jl release notes

## v0.20.0 - Mar 2024

### Breaking changes
- `apply_constraints!` and `SHAKE` are removed as part of the changes to constraints.
- The `System` constructor for AtomsBase.jl systems is changed to take `force_units` and `energy_units` as keyword arguments rather than positional arguments. The defaults are consistent with the rest of Molly.
- `velocity_autocorr` is removed since `AutoCorrelationLogger` provides a more general version of this functionality.

### New features
- Support for constraints is improved and documented with `SHAKE_RATTLE` allowing the SHAKE and RATTLE algorithms to be applied as appropriate to most simulators. `DistanceConstraint`, `disable_constrained_interactions!`, `apply_position_constraints!`, `apply_velocity_constraints!`, `check_position_constraints` and `check_velocity_constraints` are all added. Constraints are not currently compatible with GPU simulation.
- Gradients with respect to the boundary can now be calculated in some contexts.

### Community
- A logo is added to the project.

### Bug fixes
- A bug in `FENEBond` potential energy calculation is fixed.

## v0.19.0 - Feb 2024

### 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 = "0.19.0"
version = "0.20.0"

[deps]
Atomix = "a9b6321e-bd34-4604-b9c9-b65b8de01458"
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Registration pull request created: JuliaRegistries/General/103177

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 v0.20.0 -m "<description of version>" 30cefbb51c69442a0dffdf6de54f082fdcaf67ce
git push origin v0.20.0

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