diff --git a/docs/releasehistory.md b/docs/releasehistory.md index fa21b05a8..5003fa021 100644 --- a/docs/releasehistory.md +++ b/docs/releasehistory.md @@ -15,6 +15,7 @@ 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`. @@ -22,12 +23,13 @@ Please note that all releases prior to a version 1.0.0 are considered pre-releas ### 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 @@ -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