Changelog for humans
https://docs.openfree.energy/en/stable/CHANGELOG.html#v1-7-0
What's Changed
- Update citation file with new ordering. by @IAlibay in #1452
- use isolated folder for conda cron ci by @atravitz in #1453
- Evaluate host idxs atoms in DSSP filters after distance evaluation [Issue #1418] by @IAlibay in #1440
- Fix minimum distance in host finding [Issue #1422] by @IAlibay in #1442
- Always use atoms in both helices and beta sheets in the DSSP filter by @hannahbaumann in #1462
- Update restraint settings (force constant and min/max distance) by @hannahbaumann in #1463
- Implement single residue boresch host finding by @IAlibay in #1470
- add pyproject toml formatting by @atravitz in #1475
- Change bonded host strategy to use lowest variance restraint by @IAlibay in #1477
- Changes in Boresch restraint default settings by @hannahbaumann in #1486
- don't run CI for rtd changes by @atravitz in #1490
- Bump number of retires when fetching data with pooch by @mikemhenry in #1487
- Move ligand utils to gufe by @atravitz in #1479
- SepTop Protocol by @hannahbaumann in #1057
- temporary pin to pre-pydantic v2 gufe commit by @atravitz in #1533
- SepTop: Addressing issues raised in review by @hannahbaumann in #1532
- Ensure PEP-639 Support by @mikemhenry in #1546
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1552
- add comment to explain gufe pin in env yamls by @atravitz in #1553
- Add clear error for constraint KeyError by @jthorton in #1529
- Release prep v1.6.1 by @atravitz in #1544
- Change the default atom mapping in the CLI to Kartograf by @jthorton in #1530
- add espaloma tests by @mikemhenry in #1450
- Add SepTop to gen serialized results by @hannahbaumann in #1560
- Disable user supplied host & guest atoms in restraint settings by @IAlibay in #1557
- Fix test to check if we are printing
--allow-partialwhen a user uses--allow-partialby @mikemhenry in #1564 - migrate to pydantic v2 by @atravitz in #1535
- fix nb link by @atravitz in #1574
- General HTF improvments and speed ups! by @jthorton in #1566
- Fix validation in AHFE Protocol by @IAlibay in #1572
- add dark mode to docs by @atravitz in #1565
- Expose geometry objects as the BoreschRestraintGeometry objects by @IAlibay in #1578
- Add RBFE equilibration method details by @jthorton in #1581
- rename gufe.settings.types -> gufe.settings.typing by @atravitz in #1583
- Remove duplicate
available_platformsfixture from septop slow tests by @IAlibay in #1586 - Fix inline comment in slow septop test by @IAlibay in #1587
- Add the standard correction to the error estimate in SepTop by @IAlibay in #1588
- Remove thermostat when getting restrained system in SepTop by @IAlibay in #1584
- Update DOI badge link in README.md by @hmacdope in #1593
- Fix sampler setup for dry runs by @hannahbaumann in #1590
- Make CUDA the default compute platform by @IAlibay in #1576
- Fast/ adaptive settings by @jthorton in #1523
- Fix docs and validations for the lambda schedules by @hannahbaumann in #1597
- deprecate openfe utils 3dviz in favor of gufe method by @atravitz in #1592
- Update expected atom count in SepTop solvent slow test by @IAlibay in #1598
- ABFE protocol by @IAlibay in #1045
- Prepare for release v1.7 by @IAlibay in #1601
- add test data to manifest by @atravitz in #1603
- add notes about dropping 3.10 maintenance by @atravitz in #1605
- min python 3.10 by @atravitz in #1606
- add .txt data files to manifest by @atravitz in #1608
New Contributors
- @ijpulidos made their first contribution in #1539
- @hmacdope made their first contribution in #1593
Full Changelog: v1.6.0...v1.7.0