From 23e1eb55275cbd67b7de115bdd39a3c2ce7b5a8b Mon Sep 17 00:00:00 2001 From: Lori Burns Date: Mon, 3 Jun 2024 00:49:39 -0400 Subject: [PATCH] changelog --- docs/changelog.md | 9 +++++++++ qcmanybody/computer.py | 3 +++ 2 files changed, 12 insertions(+) diff --git a/docs/changelog.md b/docs/changelog.md index 49439d9..fb844f3 100644 --- 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 index 78749cf..89194c6 100644 --- 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."""