0.5.2

What's Changed

• Clear caches when Collection.set_force_field_parameters is called by @mattwthompson in #1434
• Fix 1453 by @j-wags in #1454

Full Changelog: v0.5.1...v0.5.2

0.5.1

What's Changed

• Use Sage 2.3.0 in most tests by @mattwthompson in #1412
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1415
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1419
• Build(deps): Bump prefix-dev/setup-pixi from 0.9.3 to 0.9.4 by @dependabot[bot] in #1420
• Fix edge case with combination by @mattwthompson in #1418
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1421
• Turn on import sorting by @mattwthompson in #1424
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1425
• Create OpenMM particles even with no non-bonded handlers by @mattwthompson in #1431
• Clear caches when re-creating from new force fields by @mattwthompson in #1435
• Fix vsite z-coordinate computation by @lilyminium in #1440
• Ensure improper torsions are added to OpenMM, even with no proper torsions by @mattwthompson in #1442
• Use custom 1-4 scaling factors on interactions involving virtual sites by @mattwthompson in #1437
• Use set when storing 1-4 pairs in OpenMM export by @mattwthompson in #1446
• Release 0.5.1 by @mattwthompson in #1449

Full Changelog: v0.5.0...v0.5.1

0.5.0

What's Changed

• Update Packmol defaults by @mattwthompson in #1332
• Fix release history by @mattwthompson in #1373
• Exclude data files from conda/Python packages by @mattwthompson in #1329
• Bump actions/checkout from 5 to 6 by @dependabot[bot] in #1374
• Make Interchange.topology not store positions by @mattwthompson in #1376
• Fix virtual site key equality definition by @mattwthompson in #1378
• Update beta workflow by @mattwthompson in #1381
• Use angstroms in docstrings packing functions by @mattwthompson in #1383
• Add serialization section to user guide by @mattwthompson in #1371
• Switch to setuptools_scm by @mattwthompson in #1387
• Update description of target_density usage in release notes by @mattwthompson in #1388
• Fix charge ordering in Amber files by @mattwthompson in #1396
• Update for Mypy 1.19 by @mattwthompson in #1397
• Update examples workflow by @mattwthompson in #1400
• Handle missing positions in Interchange.from_openmm by @mattwthompson in #1391
• Fix NumPy 2.4 incompatibility by @mattwthompson in #1404
• Migrate project to pixi by @mattwthompson in #1093
• Upstream #1405 by @mattwthompson in #1406
• Move get_charge_array to ElectrostaticsCollection by @mattwthompson in #1407
• Make 0.5.0 release notes by @mattwthompson in #1408

Full Changelog: v0.4.9...v0.5.0

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