WIP: 0.24 changelog (#368)

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MolSSI · Jul 8, 2022 · 0d83304 · 0d83304
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diff --git a/README.md b/README.md
@@ -3,7 +3,7 @@ QCEngine
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diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst
@@ -16,6 +16,41 @@ Changelog
 .. Bug Fixes
 .. +++++++++
 
+
+v0.24.0 / 2022-07-08
+--------------------
+
+Upcoming Breaking Changes
++++++++++++++++++++++++++
+- (:pr:`372`) QCSchema - changes are planned to schema layout and QCEngine API that will be outlined in an issue. These are not expected to involve detailed changes to the harnesses, and update helper functions will be provided. In preparation, QCEngine is pinned to a maximum compatible QCElemental v0.25.0 (current release). Projects using QCSchema through QCElemental are advised to pin to maximum v0.25.0 qcel and v0.24.0 to avert trouble, since this is our first experience with schema increments. @loriab
+
+New Features
+++++++++++++
+- (:pr:`343`) DFT-D3 - added the ``SDFTD3Harness`` to handle DFT-D3 via a Python API. This has native QCSchema support and programmatic access to the parameter database. @awvwgk
+- (:pr:`353`) TeraChem - added the ``TeraChemFrontEndHarness`` to handle file I/O in extension to the protocol buffer ``TeraChemPBSHarness`` interface. @coltonbh
+
+Enhancements
+++++++++++++
+- (:pr:`350`) Rename the ``compute(..., local_options)`` argument to ``compute(..., task_config)``. Former still works and will for a while. @coltonbh
+- (:pr:`361`) testing - in standard suite, add references for Hartree--Fock density-fitten Hessians. @loriab
+- (:pr:`362`) docs - update setup with theme and fuller information on Pydantic models. @loriab
+- (:pr:`363`) CFOUR - learned not to set ``DERIV_LEVEL`` when ``atomicinput.driver=properties``. Helps properties like DBOC. @loriab
+- (:pr:`363`) Allow directory structure in ``execute(..., infiles)`` argument, not just flat-level files. @loriab
+- (:pr:`364`) CFOUR - learned to harvest gradients when ghost atoms involved. Any CFOUR job with ghost atoms involves a hack that may go amiss when Xenon atoms in target molecule. @loriab
+- (:pr:`364`) NWChem - learned to handle keyword ``geometry__autosym`` to tighten or loosen automatic symmetry detection. @loriab
+- (:pr:`372`) testing - 2022 OpenMopac now actively tested in GHA. Note fields and output slightly different since 2019 harness. @awvwgk, @loriab
+
+Bug Fixes
++++++++++
+- (:pr:`301`, :pr:`367`) PyBerny - learned how to fail informatively when something goes wrong instead of assuming all is well and failing misleadingly while processing success. @coltonbh
+- (:pr:`333`) NWChem - learned to skip writing the original ``atomicinput.molecule`` geometry to the input file only when both (1) the job is known to be part of a restart and (2) the job originates from the NWChem "driver" (that is, the optimizer). Previously, the geometry writing was skipped under (1) circumstances, so single-point e/g/h didn't have a geometry to work from. @WardLT
+- (:pr:`349`) Turbomole - learned to correctly parse Hessian files when molecule contains more than 33 atoms. @eljost
+
+Misc.
++++++
+- (:pr:`354`, :pr:`356`, :pr:`361`, :pr:`366`, :pr:`368`) CI updates and fixes and changelog. @coltonbh, @loriab
+
+
 v0.23.0 / 2022-03-10
 --------------------