0.4.11

What's Changed

• Fix NumPy 2.4 incompatibility by @mattwthompson in #1404

Full Changelog: v0.4.10...v0.4.11

0.4.10

What's Changed

• Fix virtual site key equality definition by @mattwthompson #1378
• Fix charge ordering in Amber files by @mattwthompson in #1396
• Finalize 0.4.10 release by @mattwthompson in #1399

Full Changelog: v0.4.9...v0.4.10

0.4.9

What's Changed

• Ensure Pydantic 2.12.1+ is not installed in tests by @mattwthompson in #1351
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1350
• Add export benchmarks by @mattwthompson in #1353
• Add Foyer back to CI by @mattwthompson in #1354
• Add protein-in-water benchmark by @mattwthompson in #1355
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1356
• Improve unit conversion and OpenMM export runtime by @mattwthompson in #1352
• Update test dependencies by @mattwthompson in #1357
• Style updates by @pre-commit-ci[bot] in #1360
• Fix type-checking by @mattwthompson in #1365
• Fix some Markdown formatting by @mattwthompson in #1364
• Fix small molecule regression tests by @mattwthompson in #1368
• Fix beta workflow by @mattwthompson in #1366
• Document how to opt in to pseudo-vaccum approximation by @mattwthompson in #1362
• Finalize 0.4.9 release notes by @mattwthompson in #1369

Full Changelog: v0.4.8...v0.4.9

0.4.8

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1326
• Fix beta workflow, type-checking by @mattwthompson in #1331
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1336
• FIx key collision over-correction by @mattwthompson in #1325
• Skip nonintegral charge logic when not needed by @mattwthompson in #1328
• Test charge cache after Interchange.combine by @mattwthompson in #1327
• Fix CI by @mattwthompson in #1343
• Improve Amber energy error reporting by @mattwthompson in #1334
• Fix bond-constraint assignment check by @mattwthompson in #1338
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1344
• Do not use Pydantic 2.12 in tests by @mattwthompson in #1347
• Fix JSON serialization when NAGLCharges are present by @mattwthompson in #1340
• Finalize 0.4.8 release notes by @mattwthompson in #1345

Full Changelog: v0.4.7...v0.4.8

0.4.7

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1318
• Treat openff-nagl as optional in testing by @mattwthompson in #1321
• Finalize 0.4.7 release notes by @mattwthompson in #1323

Full Changelog: v0.4.6...v0.4.7

0.4.6

What's Changed

• Do not duplicate type annotations in docstrings by @mattwthompson in #1297
• Automatically format pyproject.toml by @mattwthompson in #1304
• Fix handling of DoubleExponentialVirtualSites by @fjclark in #1312
• Declare minimum Python version by @mattwthompson in #1306
• Fix key collisions in Interchange.combine by @mattwthompson in #1315

New Contributors

• @fjclark made their first contribution in #1312

Full Changelog: v0.4.5...v0.4.6

0.4.5

What's Changed

• Fix JSON deserialization with preset charges by @mattwthompson in #1274
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1285
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1292
• Bump actions/checkout from 4 to 5 by @dependabot[bot] in #1293
• Fix box_shape docstring by @mattwthompson in #1294
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1303
• Bump OpenEye Toolkits to 2025 line by @mattwthompson in #1305
• Handle NAGLCharges by @j-wags in #1206
• Make padding argument optional, avoid over-specifying inputs by @mattwthompson in #1302
• Finalize 0.4.5 release notes by @mattwthompson in #1307

Full Changelog: v0.4.4...v0.4.5

0.4.4

What's Changed

• Remove obsolete warnings of experimental/unstable status by @mattwthompson in #1259
• Remove importlib_metadata backport when loading plugins by @mattwthompson in #1263
• Skip molecules with zero count in Packmol wrapper by @mattwthompson in #1272
• Implement SLTCAP in solvate_topology by @chapincavender in #1273
• Finalize 0.4.4 release notes by @mattwthompson in #1277

New Contributors

• @chapincavender made their first contribution in #1273

Full Changelog: v0.4.3...v0.4.4

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

0.4.2

What's Changed

• Read GROMACS topology files split into .itp files by @mattwthompson in #1120
• Add center-of-mass motion remover in OpenMM export by @mattwthompson in #1133
• Cache some charge increment calculations by @mattwthompson in #1126
• Handle OpenMM version parsing in regression tests by @mattwthompson in #1140
• Document why tolerance is removed from box edges by @mattwthompson in #1159
• Document sharp edge of charges and Interchange.combine by @mattwthompson in #1155
• Error when non-bonded 1-4 scaling factors differ significantly by @mattwthompson in #1153
• Fixing some packmol interface docs. by @IAlibay in #1163
• Update experimental tag on examples, tests, experimental docs by @mattwthompson in #1150
• Finalize 0.4.2 release notes by @mattwthompson in #1171

New Contributors

• @IAlibay made their first contribution in #1163

Full Changelog: v0.4.1...v0.4.2