v0.28 changelog

.github/workflows/CI.yml

@@ -7,6 +7,8 @@ on:
   pull_request:
     branches:
       - master
+  schedule:
+    - cron: "9 16 * * 1"
 
 jobs:
   build:

docs/source/changelog.rst

@@ -1,8 +1,7 @@
 Changelog
 =========
 
-.. vX.Y.0 / 2023-MM-DD
-.. Unreleased
+.. vX.Y.0 / 2023-MM-DD (Unreleased)
 .. --------------------
 ..
 .. Breaking Changes
@@ -16,6 +15,59 @@ Changelog
 ..
 .. Bug Fixes
 .. +++++++++
+..
+.. Misc.
+.. +++++
+..
+.. MUST (Unmerged)
+.. +++++++++++++++
+..
+.. WIP (Unmerged)
+.. ++++++++++++++
+.. - UNMERGED (:pr:`421`) GAMESS - error handling and memory @taylor-a-barnes
+.. - UNMERGED (:pr:`405`, :issue:`415`, :pr:`417`) Config - change default `jobs_per_node` from 2 to more expected 1 so a single job fills the node. Alter CPU count formula to return physical cores on Hyerthreading machines, affecting default `ncores`. The net effect (both changes) for default cores running on Hyperthreading machines is unchanged. @cvsik, @loriab
+.. - UNSOLVED (:issue:`397`) extras failed
+
+
+v0.28.0 / 2023-08-15
+--------------------
+
+Breaking Changes
+++++++++++++++++
+
+New Features
+++++++++++++
+- (:pr:`400`) Config - task configuration can now be set via CLI (`qcengine run -h` for details) or
+  by environment variables beginning with `QCENGINE_`. @bennybp
+- (:pr:`393`, :issue:`392`) MCTC-GCP - Adds b973c and r2scan3c methods to the gcp (mctc only, not classic) harness. @hokru
+- (:pr:`393`) DFTD4 - Allows ga, gc, wf parameters to be tweaked (needed for r2scan-3c). This feature requires dftd4 3.5.0. @hokru
+
+Enhancements
+++++++++++++
+- (:pr:`410`, :issue:`408`) TorsionDrive - silence warnings by using the ``task_config`` argument internally. @jthorton
+- (:pr:`409`) Psi4 - improve no-valid-error message so classifies as a RandomError and is eligible for
+  restart. @jthorton
+- (:pr:`405`) Turbomole - correctly enable OpenMP and environment passing. Pass SCF convergence and
+  maximum iterations to define. @cvsik
+- (:pr:`403`, :issue:`402`) PyBerny - fix optimizer to respect the task_config options. @q-posev
+- (:pr:`386`) CI - turn on formerly LGTM now GitHub CodeQL analysis. @lgtm-migrator
+- (:pr:`388`) MRChem - more detailed info about the parallel setup saved to output provenance. @robertodr
+- (:pr:`424`) testing - update SVWN Hessian reference values from Psi4. @loriab
+- (:pr:`423`, :issue:`377`) NWChem - allow two answers for test ``test_atom_labels[nwchem]`` to accommodate SCF
+  solutions in different versions. @loriab
+
+Bug Fixes
++++++++++
+- (:pr:`401`) MDI - fix bug in the shape of the MDI forces structure. @taylor-a-barnes
+- (:issue:`399`, :pr:`401`) MPI - remove MPI setup for MDI. This eliminates a bug where interfering
+  MPI environment variables were getting set upon ``import qcengine`` when pymdi and mpi4py packages
+  were present. @awvwgk, @taylor-a-barnes
+- (:pr:`418`, :pr:`389`, :issue:`292`) Psi4 - make Psi4 exe/module detection and version parsing more robust. @Flamefire, @coltonbh, @loriab
+
+Misc.
++++++
+- (:pr:`419`) CI - remove disabled LGTM and update badges. @loriab
+- (:pr:`422`) CI - turn on crontab CI running to better notice external trouble. @loriab
 
 
 v0.27.0 / 2023-08-02
@@ -172,7 +224,7 @@ Bug Fixes
 - (:pr:`322`) Psi4 - allowed more test cases with gradients and Hessians after a compatibility PR started
   saving them. @loriab
 - (:pr:`323`) Turbomole - learned to store calcinfo_natom so that gradients and Hessians can be computed
-  after QCElemental started using that quantity for shape checking in 
+  after QCElemental started using that quantity for shape checking in
   [v0.22.0](https://github.com/MolSSI/QCElemental/blob/master/docs/source/changelog.rst#0220--2021-08-26)
   @eljost