0.4.3

What's Changed

• Make protein-ligand example charge-neutral by @mattwthompson in #1175
• Drop "v0.4 changes" section by @mattwthompson in #1173
• Add smirnoff-plugins back to CI by @mattwthompson in #1176
• Always use openmm.LangevinMiddleIntegrator by @mattwthompson in #1137
• Do not assume molecules are grouped by @mattwthompson in #1186
• Update Interchange.combine warning by @mattwthompson in #1183
• Test on Python 3.13 by @mattwthompson in #1174
• Match toolkit behavior when writing PDB files by @mattwthompson in #1192
• Add CODEOWNERS file by @mattwthompson in #1199
• Fix improper atom ordering in LAMMPS by @mattwthompson in #1200
• LAMMPS improper atom order by @benjamindjensen in #1195
• Add example loading and comparing energy evaluations of prepared SAMPL6 system by @mattwthompson in #1187
• Drop Python 3.10 by @mattwthompson in #1194
• Remove hybrid pair styles by @mattwthompson in #1205
• Add (optional) type labels to LAMMPS export by @mattwthompson in #1216
• LAMMPS type labels by @benjamindjensen in #1208
• Support importing (some) virtual sites in Interchange.from_openmm by @mattwthompson in #1081
• Do not treat topology argument as optional by @mattwthompson in #1215
• Improve errors when parsing GROMACS files by @mattwthompson in #1224
• Treat asterisks as comments in GROMACS topology files by @mattwthompson in #1225
• Document how to control GROMACS molecule names by @mattwthompson in #1241
• Use pyedr instead of panedr by @mattwthompson in #1243
• Improve detailed energy reporting by @mattwthompson in #1229
• Add simple charge array getter by @mattwthompson in #1219
• Allow Interchange.combine when cutoffs differ by tiny amount by @mattwthompson in #1250
• Have get_charge_array fail when virtual sites are present by @mattwthompson in #1255
• Set positions from .gro files by @mattwthompson in #1220
• Finalize release v0.4.3 by @mattwthompson in #1253

New Contributors

• @benjamindjensen made their first contribution in #1195

Full Changelog: v0.4.2...v0.4.3