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mattwthompson merged 2 commits into from
Jul 11, 2025
Merged

Finalize release v0.4.3 #1253

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DOC: Stage release 0.4.3
mattwthompson Jul 9, 2025
37bb2ce
Merge remote-tracking branch 'upstream/main' into release-0.4.3
mattwthompson Jul 10, 2025
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11 changes: 9 additions & 2 deletions docs/releasehistory.md
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Expand Up @@ -15,19 +15,21 @@ Please note that all releases prior to a version 1.0.0 are considered pre-releas

### New features

* #1174 Support Python 3.13.
* #1216 Type labels can (optionally) be included in LAMMPS files.
* #1219 Adds `SMIRNOFFElectrostaticsCollection.get_charge_array`, which currently only works with systems lacking virtual sites.
* #1220 Adds `Interchange.set_positions_from_gro`.
* #1250 Allow `Interchange.combine` to proceed when cutoffs differ by up to 1e-6 nanometers.

### Behavior changes

* #1194 Drop support for Python 3.10
* #1194 Drop support for Python 3.10.
* #1137 Internally use `openmm.LangevinMiddleIntegrator`, including in the OpenMM driver.
* #1186 `GROMACSSystem.molecules` is changed from a dictionary to a list of tuples.
* #1192 `Interchange.to_pdb` now uses `ensure_unique_atom_names="residues"` when writing PDB files, matching longstanding behavior of the toolkit. For more flexibility, use the `Interchange.topology` and options provided by `openff.toolkit.Topology.to_file`.
* #1203 Hybrid pair styles, which were never necessary, are no longer used in LAMMPS files.
* #1205 Hybrid pair styles, which were never necessary, are no longer used in LAMMPS files.
* #1215 The `topology` argument to `Interchange.from_openmm` is now strictly required. Previously, it could be `None` but would error.
* #1225 Treat asterisks as comments in GROMACS files.

### Bug fixes

Expand All @@ -38,6 +40,11 @@ Please note that all releases prior to a version 1.0.0 are considered pre-releas
### Miscellaneous improvements

* #1243 Use `pyedr` instead of `panedr` for quicker processing of GROMACS energy files.
* #1229 Improve detailed energy reporting.
* #1175 Make the system in the protein-ligand example charge-neutral.
* #1183 Remove warning about use of `Interchange.combine`.
* #1241 Document how to control GROMACS molecule names.
* #1224 Improve errors when parsing GROMACS files.

## 0.4.2 - 2025-02-26

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