Skip to content

Commit

Permalink
update news, bump version
Browse files Browse the repository at this point in the history
  • Loading branch information
@jgreener64
jgreener64 committed Apr 30, 2024
1 parent 6ad3f67 commit b491f58
Show file tree
Hide file tree
Showing 2 changed files with 20 additions and 1 deletion.
19 changes: 19 additions & 0 deletions NEWS.md
View file
Original file line number Diff line number Diff line change
@@ -1,5 +1,24 @@
# Molly.jl release notes

## v0.21.0 - Apr 2024

### Breaking changes
- Observable functions for `GeneralObservableLogger` now need to accept arbitrary keyword arguments, for example by adding `kwargs...` to the function call. This allows the logging changes described below.

### Non-breaking changes
- Support for Julia versions before 1.9 is dropped. A package extension, rather than Requires.jl, is used to provide `visualize` when GLMakie.jl is imported.

### New features
- `ASECalculator` is added, allowing Python ASE calculators to be used in Molly. The code is in a package extension available when PythonCall.jl is imported. It is the user's responsibility to have the required Python packages installed. Examples of using MACE and psi4 are given.
- `current_forces` and `current_potential_energy` can be used in logging functions to reuse properties calculated in the simulation step. They default to `nothing` when the properties are not available.
- Interaction types are allowed to be different for each replica in a `ReplicaSystem`.

### Performance improvements
- `PotentialEnergyLogger`, `TotalEnergyLogger` and `ForceLogger` avoid recomputation when the relevant properties are calculated in the simulation step.

### Bug fixes
- `MollyCalculator` now works in two dimensions and for other floating point types.

## v0.20.0 - Mar 2024

### Breaking changes
Expand Down
2 changes: 1 addition & 1 deletion Project.toml
View file
Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
name = "Molly"
uuid = "aa0f7f06-fcc0-5ec4-a7f3-a573f33f9c4c"
authors = ["Joe G Greener <[email protected]>"]
version = "0.20.0"
version = "0.21.0"

[deps]
Atomix = "a9b6321e-bd34-4604-b9c9-b65b8de01458"
Expand Down

2 comments on commit b491f58

@jgreener64
Copy link
Collaborator Author

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

@JuliaRegistrator register

@JuliaRegistrator
Copy link

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Registration pull request created: JuliaRegistries/General/105897

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 v0.21.0 -m "<description of version>" b491f580a7d5ba3957c9f3c07d1fe5732bc76fd5
git push origin v0.21.0

Please sign in to comment.