Docs: Updates changelog for 0.2.0a
@@ -13,7 +13,21 @@ Enhancements
Bug Fixes
+++++++++
-0.2.0a / 2018-10-DD
+X.Y.0 / 2018-11-DD
+-------------------
+
+This is potentially the first beta for QCFractal.
+
+New Features
+++++++++++++
+
+Enhancements
+++++++++++++
+
+Bug Fixes
++++++++++
+
+0.2.0a / 2018-10-02
-------------------
This is the second alpha release of QCFractal containing architectural changes
@@ -21,10 +35,15 @@ to the relational pieces of the database. Base functionality has been expanded
to generalize the collection idea with BioFragment and OpenFFWorkflow
collections.
+Documentation
++++++++++++++
+- (:pr:`58`) A overview of the QCArchive project was added to demonstrate how all modules connect together.
+
New Features
++++++++++++
- (:pr:`57`) OpenFFWorkflow and BioFragment collections to support OpenFF uses cases.
- (:pr:`57`) Requested compute will now return the id of the new submissions or the id of the completed results if duplicates are submitted.
+- (:pr:`67`) The OpenFFWorkflow collection now supports querying of individual geometry optimization trajectories and associated data for each torsiondrive.
Enhancements
++++++++++++
@@ -34,6 +53,9 @@ Enhancements
- (:pr:`51`) The queue now uses a fast hash index to determine uniqueness and prevent duplicate tasks.
- (:pr:`52`) QCFractal examples are now tested via CI.
- (:pr:`53`) The MongoSocket `get_generic_by_id` was deprecated in favor of `get_generic` where an ID can be a search field.
+- (:pr:`61`, :pr:`64`) TorsionDrive now tracks jobs via ID rather than hash to ensure integrity.
+- (:pr:`63`) The Database collection was renamed Dataset to more correctly illuminate its purpose.
+- (:pr:`65`) Collection can now be aquired directly from a client via the `client.get_collection` function.
Bug Fixes
+++++++++
