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Merge pull request #1253 from openforcefield/release-0.4.3
Finalize release v0.4.3
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docs/releasehistory.md

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@@ -15,19 +15,21 @@ Please note that all releases prior to a version 1.0.0 are considered pre-releas
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### New features
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* #1174 Support Python 3.13.
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* #1216 Type labels can (optionally) be included in LAMMPS files.
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* #1219 Adds `SMIRNOFFElectrostaticsCollection.get_charge_array`, which currently only works with systems lacking virtual sites.
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* #1220 Adds `Interchange.set_positions_from_gro`.
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* #1250 Allow `Interchange.combine` to proceed when cutoffs differ by up to 1e-6 nanometers.
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### Behavior changes
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* #1194 Drop support for Python 3.10
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* #1194 Drop support for Python 3.10.
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* #1137 Internally use `openmm.LangevinMiddleIntegrator`, including in the OpenMM driver.
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* #1186 `GROMACSSystem.molecules` is changed from a dictionary to a list of tuples.
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* #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`.
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* #1203 Hybrid pair styles, which were never necessary, are no longer used in LAMMPS files.
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* #1205 Hybrid pair styles, which were never necessary, are no longer used in LAMMPS files.
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* #1215 The `topology` argument to `Interchange.from_openmm` is now strictly required. Previously, it could be `None` but would error.
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* #1225 Treat asterisks as comments in GROMACS files.
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### Bug fixes
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### Miscellaneous improvements
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* #1243 Use `pyedr` instead of `panedr` for quicker processing of GROMACS energy files.
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* #1229 Improve detailed energy reporting.
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* #1175 Make the system in the protein-ligand example charge-neutral.
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* #1183 Remove warning about use of `Interchange.combine`.
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* #1241 Document how to control GROMACS molecule names.
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* #1224 Improve errors when parsing GROMACS files.
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## 0.4.2 - 2025-02-26
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