From f4607a0370e0d57179c207d0db2cf76e96e7ce6e Mon Sep 17 00:00:00 2001 From: Jeff Wagner Date: Wed, 12 Feb 2025 13:48:20 -0800 Subject: [PATCH] update and fix releasenotes (#327) --- docs/releasehistory.md | 21 +++++++++++++++++---- 1 file changed, 17 insertions(+), 4 deletions(-) diff --git a/docs/releasehistory.md b/docs/releasehistory.md index e3780764..6fb98c0e 100644 --- a/docs/releasehistory.md +++ b/docs/releasehistory.md @@ -11,11 +11,12 @@ Releases are given with dates in DD-MM-YYYY format. -## Current development +## 0.55.0 / 12-02-2025 + +### New features +* [PR #314:] Add custom convergence options and `--converge maxiter` to `GeometricProcedure`. ### Bugfixes -* [PR #300:] Fixes [an issue](https://github.com/openforcefield/openff-qcsubmit/issues/299) where methods to retrieve `BasicResultCollection` and `OptimizationResultCollection` objects from QCArchive would crash if an entry was missing a CMILES. -* [PR #303:] Fixes [an issue](https://github.com/openforcefield/openff-qcsubmit/issues/297) where `OptimizationResultCollection.create_basic_dataset` was not reusing molecule IDs from QCArchive. * [PR #318:] Do not use `memory_cache_key`, which was dropped in QCPortal 0.58 and generally not used prior. ### Miscellaneous @@ -23,7 +24,18 @@ Releases are given with dates in DD-MM-YYYY format. * [PR #308:] Consolidates most config files to `pyproject.toml`. * [PR #308:] Use `pyproject.toml` for Python build setup. -## 0.53.0 / 12-8-2024 +## 0.54.0 / 07-11-2024 + +### Behavior changes +- [PR #295:] Use new Pydantic v1 backdoor. + +### Bugfixes +* [PR #300:] Fixes [an issue](https://github.com/openforcefield/openff-qcsubmit/issues/299) where methods to retrieve `BasicResultCollection` and `OptimizationResultCollection` objects from QCArchive would crash if an entry was missing a CMILES. +* [PR #303:] Fixes [an issue](https://github.com/openforcefield/openff-qcsubmit/issues/297) where `OptimizationResultCollection.create_basic_dataset` was not reusing molecule IDs from QCArchive. + + + +## 0.53.0 / 13-08-2024 ### Bugfixes * [PR #294:] Fixes [a bug](https://github.com/openforcefield/openff-qcsubmit/issues/223) in ConformerRMSDFilter where automorphs are sometimes incorrectly handled, leading to incorrect atom mappings used in RMSD calculations. @@ -166,6 +178,7 @@ For more information on this release, see https://github.com/openforcefield/open [PR #289:]: https://github.com/openforcefield/openff-qcsubmit/pull/289 [PR #290:]: https://github.com/openforcefield/openff-qcsubmit/pull/290 [PR #294:]: https://github.com/openforcefield/openff-qcsubmit/pull/294 +[PR #295:]: https://github.com/openforcefield/openff-qcsubmit/pull/295 [PR #300:]: https://github.com/openforcefield/openff-qcsubmit/pull/300 [PR #303:]: https://github.com/openforcefield/openff-qcsubmit/pull/303 [PR #308:]: https://github.com/openforcefield/openff-qcsubmit/pull/308