diff --git a/docs/changelog.md b/docs/changelog.md index 474d4bb..fd4c927 100644 --- a/docs/changelog.md +++ b/docs/changelog.md @@ -1,35 +1,60 @@ # Changelog -### v0.1.0 / 2024-04-24 +## v0.2.0 / 2024-05-13 -##### New Features +#### New Features + +* [\#25](https://github.com/MolSSI/QCManyBody/pull/25) Schema -- added a new field `ManyBodyResults.component_results` + to store subsystem `AtomicResult`s (or other Result if layered computation). By default this is not stored, but it can + be with `ManyBodyInput.protocols.component_results = "all"`. @loriab +* [\#25](https://github.com/MolSSI/QCManyBody/pull/25) Schema -- added `GeneralizedOptimizationInput` and + `GeneralizedOptimizationResult` models as temporary extensions of `OptimizationInput/Result` when the optimizer can + run `ManyBodyInput`s through QCEngine, not just `AtomicInput`s. Needs special QCElemental, QCEngine, and OptKing to + work for now. @loriab + +#### Enhancements + +* [\#22](https://github.com/MolSSI/QCManyBody/pull/22) Intf -- move high-level interface to main directory and remove + unused functions. Most common route into interface is now: `qcmb.ManyBodyComputerQCNG.from_manybodyinput`. @loriab +* [\#25](https://github.com/MolSSI/QCManyBody/pull/25) Schema -- `AtomicSpecification.protocols` set in + `ManyBodySpecification.specification` will now be observed. @loriab +* [\#26](https://github.com/MolSSI/QCManyBody/pull/26) Schema -- add `AtomicSpecification.extras`. @loriab + +#### Bug Fixes + +* [\#25](https://github.com/MolSSI/QCManyBody/pull/25) Schema -- `ManyBodyKeywords.embedding_charges` now default to None + rather than empty dict. @loriab + +#### Misc. + +* [\#21](https://github.com/MolSSI/QCManyBody/pull/21) Docs -- installation and molecule. @bennybp +* [\#24](https://github.com/MolSSI/QCManyBody/pull/24) Intf -- release "frozen" pydantic on high-level + ManyBodyComputerQCNG, so core-interface ManyBodyCalculator can live on the class. @loriab +* [\#26](https://github.com/MolSSI/QCManyBody/pull/26) Cleanup -- remove most debug printing. @loriab + + +## v0.1.0 / 2024-04-24 + +#### New Features * Runs CP, NoCP, VMFC energies, gradients, and Hessians. @bennybp @loriab