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