Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

0.55 release prep #327

Merged
merged 1 commit into from
Feb 12, 2025
Merged

0.55 release prep #327

Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
21 changes: 17 additions & 4 deletions docs/releasehistory.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -11,19 +11,31 @@ Releases are given with dates in DD-MM-YYYY format.

<!--## Version / Date DD-MM-YYYY -->

## 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
* [PR #308:] Switches version handling to use `versioningit`.
* [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.
Expand Down Expand Up @@ -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
Expand Down