changelog

MolSSI · Jun 3, 2024 · 23e1eb5 · 23e1eb5
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diff --git a/docs/changelog.md b/docs/changelog.md
@@ -28,9 +28,18 @@
    from `manybody.py` to `core.py` but it was already a top-level import. @loriab
  * [\#30](https://github.com/MolSSI/QCManyBody/pull/30) Intf -- low-level "core" interface now requires named arguments
    beyond the first recognizable ones (mol, bsse_type, levels). @loriab
+ * [\#32](https://github.com/MolSSI/QCManyBody/pull/32) Intf -- "high-level" interface now no longer stores QCVariables
+   (or any other results dicts) in extras @loriab
+ * [\#32](https://github.com/MolSSI/QCManyBody/pull/32) Utils -- `qcmanybody.utils.collect_vars` now returns with keys
+    from ManyBodyResultProperties rather than QCVariables. @loriab
 
 #### New Features
 
+ * [\#32](https://github.com/MolSSI/QCManyBody/pull/32) QCSchema -- a new function
+   `ManyBodyResultProperties.to_qcvariables()` returns a translation map to QCVariables keys. @loriab
+ * [\#32](https://github.com/MolSSI/QCManyBody/pull/32) QCSchema -- a new function
+   `qcmanybody.utils.translate_qcvariables(map)` switches between QCVariable and QCSchema keys. @loriab
+
 #### Enhancements
 
  * [\#28](https://github.com/MolSSI/QCManyBody/pull/28) Intf -- high-level interface is now importable from the top level

diff --git a/qcmanybody/computer.py b/qcmanybody/computer.py
@@ -32,6 +32,9 @@
     import qcportal
 
 
+__all__ = ["ManyBodyComputer"]
+
+
 class BaseComputerQCNG(ProtoModel):
     """Base class for "computers" that plan, run, and process QC tasks."""