Finalize 0.14.5 release notes (#1766)

* Finalize 0.14.5 release notes

* Short-circuit examples at failure

* Pin to GHA-compatible GROMACS builds

* Only run toolkit showcase with OpenEye

* Run notebooks in parallel

* Fix

* Typo

* Revert

* Skip macOS + GROMACS

.github/workflows/examples.yml

@@ -37,8 +37,8 @@ jobs:
     env:
       OE_LICENSE: ${{ github.workspace }}/oe_license.txt
       PACKAGE: openff
-      PYTEST_ARGS: -r fE --tb=short
-      NB_ARGS: -v --nbval-lax --ignore=examples/deprecated --durations=20
+      PYTEST_ARGS: -r fE -v -x --tb=short -nauto
+      NB_ARGS: --nbval-lax --dist loadscope --ignore=examples/deprecated
 
     steps:
       - uses: actions/checkout@v4
@@ -140,9 +140,14 @@ jobs:
             NB_ARGS+=" --ignore=examples/check_dataset_parameter_coverage"
             NB_ARGS+=" --ignore=examples/conformer_energies"
             NB_ARGS+=" --ignore=examples/using_smirnoff_in_amber_or_gromacs"
-            NB_ARGS+=" --ignore=examples/toolkit_showcase"
             NB_ARGS+=" --ignore=examples/using_smirnoff_with_amber_protein_forcefield"
             NB_ARGS+=" --ignore=examples/SMIRNOFF_simulation"
+            NB_ARGS+=" --ignore=examples/toolkit_showcase"
+          fi
+
+          # GROMACS builds are not stable on macOS + GHA
+          if [[ ${{ matrix.os }} == macos-latest ]]; then
+            NB_ARGS+=" --ignore=examples/using_smirnoff_in_amber_or_gromacs/"
           fi
 
           python -m pytest $PYTEST_ARGS $NB_ARGS examples

devtools/conda-envs/openeye-examples.yaml

@@ -27,7 +27,6 @@ dependencies:
   - openeye-toolkits
     # Test-only/optional/dev/typing/examples
   - pytest
-  - pytest-cov
   - pytest-xdist
   - pytest-rerunfailures
   - pyyaml
@@ -42,4 +41,4 @@ dependencies:
   - nbval
   - pdbfixer
   - openmmforcefields >=0.11.2
-  - gromacs >=2021=nompi*
+  - gromacs =2023.3=nompi_*_101

devtools/conda-envs/rdkit-examples.yaml

@@ -29,7 +29,6 @@ dependencies:
   - rdkit
     # Test-only/optional/dev/typing/examples
   - pytest
-  - pytest-cov
   - pytest-xdist
   - pytest-rerunfailures
   - pyyaml
@@ -43,4 +42,4 @@ dependencies:
   - mdtraj
   - pdbfixer
   - openmmforcefields >=0.11.2
-  - gromacs >=2021=nompi*
+  - gromacs =2023.3=nompi_*_101

docs/releasehistory.md

@@ -6,15 +6,12 @@ Releases follow the `major.minor.micro` scheme recommended by [PEP440](https://w
 * `minor` increments add features but do not break API compatibility
 * `micro` increments represent bugfix releases or improvements in documentation
 
-## Current development
-
-### API-breaking changes
-
-### Behavior changes
+## 0.14.5
 
 ### Bugfixes
 
 - [PR #1740](https://github.com/openforcefield/openff-toolkit/pull/1740): Updates for Mypy 1.6.
+- [PR #1749](https://github.com/openforcefield/openff-toolkit/pull/1749): Updates versioneer for Python 3.12 compatibility.
 - [PR #1756](https://github.com/openforcefield/openff-toolkit/pull/1756): Fixes issue [#1739](https://github.com/openforcefield/openff-toolkit/issues/1739), where virtual sites would be double-created under some circumstances.
 
 ### New features
@@ -24,6 +21,8 @@ Releases follow the `major.minor.micro` scheme recommended by [PEP440](https://w
 ### Improved documentation and warnings
 
 - [PR #1747](https://github.com/openforcefield/openff-toolkit/pull/1747): Warns if a SMILES with full atom mappings is passed to `Moleucle.from_smiles`, which does not use the atom map for atom ordering (`Molecule.from_mapped_smiles` does).
+- [PR #1743](https://github.com/openforcefield/openff-toolkit/pull/1743): Uses a longer stride in OpenMM DCD reporter in the toolkit showcase and should better utilize GPU resources, if available.
+- [PR #1744](https://github.com/openforcefield/openff-toolkit/pull/1744): Updates the virtual site notebook to use new Interchange behavior.
 
 ## 0.14.4