The Open Free Energy library

Changelog for humans

https://docs.openfree.energy/en/stable/CHANGELOG.html#v1-5-0

All PRs included in this release:

• adding rich as a dependency by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1256
• Fix docs version by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1262
• Update cli docs by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1264
• move openmm test data from figshare to zenodo by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1270
• Pin click to <8.2.0 until we fix tests by @mikemhenry in https://github.com/OpenFreeEnergy/openfe/pull/1271
• Add Alyssa to citations file. by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1274
• update notebook names by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1279
• updating nb name for openfe fetch by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1281
• Remove duplicate line in environment.yml by @CurtisColwell in https://github.com/OpenFreeEnergy/openfe/pull/1280
• add retries for flaky notebooks by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1278
• Add box vector fix to AFE base by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1275
• News for AFE box fix by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1286
• Feat/add lock file by @mikemhenry in https://github.com/OpenFreeEnergy/openfe/pull/1290
• Small FF assignment refactor of the AFE base unit class by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1289
• Exit with return value from pytest.main by @mikemhenry in https://github.com/OpenFreeEnergy/openfe/pull/1297
• fix syntax with conda-lock by @mikemhenry in https://github.com/OpenFreeEnergy/openfe/pull/1292
• updating syntax for click 8.2 by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1276
• cleaning up and formatting network planning tests by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1304
• Protocols test migration & MD Protocol simulation tests by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1294
• Import vendored openff.models from gufe by @mikemhenry in https://github.com/OpenFreeEnergy/openfe/pull/1260
• make network planning tests more thorough by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1307
• [Issue 1310] Switch type hint for lambdas to list[float] by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1341
• Update docker build docs by @mikemhenry in https://github.com/OpenFreeEnergy/openfe/pull/1344
• Update CLI help messages by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1265
• clean up CI workflow files by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1346
• bump to setup-micromamba v2 and checkout v4 by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1347
• Don't run package tests on PR commits by @mikemhenry in https://github.com/OpenFreeEnergy/openfe/pull/1364
• set openmmtools >= 0.25.0 as min openmmtools version by @mikemhenry in https://github.com/OpenFreeEnergy/openfe/pull/1360
• Decouple checkpoint_interval from online_analysis_interval by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1362
• test larger cpu runner by @mikemhenry in https://github.com/OpenFreeEnergy/openfe/pull/1170
• Pin OpenMM 8.2 as min version for CI testing by @mikemhenry in https://github.com/OpenFreeEnergy/openfe/pull/1366
• make tutorial data use parallel repeats instead of serial repeats by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1365
• comment out TODO that was getting rendered by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1375
• Konnektor integration by @RiesBen in https://github.com/OpenFreeEnergy/openfe/pull/927
• bump to cinnabar 0.5.0 by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1378
• move to minimum of pydantic v2 by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1379
• update docs to show default as element_change=True by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1380
• improve ligand network description by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1172
• Update userguide's ligand network wording for how scores are used. by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1382
• bump openff-units and pint pins by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1374
• updating environment yaml by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1385
• Release prep v1.5.0 by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1390

Full Changelog: https://github.com/OpenFreeEnergy/openfe/compare/v1.4.0...v1.5.0