Update Molecule.from_qcschema, notebook

.github/workflows/CI.yml

@@ -169,7 +169,7 @@ jobs:
       - name: Run examples in docstrings
         if: ${{ matrix.rdkit == true && matrix.openeye == true }}
         run: |
-          pytest -v --no-cov --doctest-modules --ignore=openff/toolkit/_tests/ --ignore=openff/toolkit/data/ --ignore=openff/toolkit/utils/utils.py openff/
+          pytest -v --no-cov --doctest-modules --ignore-glob='openff/toolkit/_tests/test_*' --ignore=openff/toolkit/data/ --ignore=openff/toolkit/utils/utils.py openff/
 
       - name: Codecov
         uses: codecov/codecov-action@v3

devtools/conda-envs/beta_rc_env.yaml

@@ -37,7 +37,7 @@ dependencies:
   - bson
   - msgpack-python
   - qcelemental
-  - qcportal >=0.15, <0.50.0a0
+  - qcportal >=0.50
   - qcengine
   - nglview
   - mdtraj

devtools/conda-envs/openeye-examples.yaml

@@ -23,6 +23,7 @@ dependencies:
   - openff-nagl-base ==0.3.0
   - openff-nagl-models ==0.1.0
   - typing_extensions
+  - nglview
     # Toolkit-specific
   - openeye-toolkits
     # Test-only/optional/dev/typing/examples
@@ -34,7 +35,7 @@ dependencies:
   - bson
   - msgpack-python
   - qcelemental
-  - qcportal >=0.15, <0.50.0a0
+  - qcportal >=0.50
   - qcengine
   - mdtraj
   - parmed =3

devtools/conda-envs/openeye.yaml

@@ -35,7 +35,7 @@ dependencies:
   - bson
   - msgpack-python
   - qcelemental
-  - qcportal >=0.15, <0.50.0a0
+  - qcportal >=0.50
   - qcengine
   - mdtraj
   - nglview

devtools/conda-envs/rdkit-examples.yaml

@@ -22,6 +22,7 @@ dependencies:
   - openff-nagl-base ==0.3.0
   - openff-nagl-models ==0.1.0
   - typing_extensions
+  - nglview
     # Toolkit-specific
   # AmberTools 23 brings in ParmEd 4, which doesn't yet work with examples
   # https://github.com/openforcefield/openff-toolkit/issues/1532
@@ -36,7 +37,7 @@ dependencies:
   - bson
   - msgpack-python
   - qcelemental
-  - qcportal >=0.15, <0.50.0a0
+  - qcportal >=0.50
   - qcengine
   - nbval
   - mdtraj

devtools/conda-envs/rdkit.yaml

@@ -35,6 +35,6 @@ dependencies:
   - bson
   - msgpack-python
   - qcelemental
-  - qcportal >=0.15, <0.50.0a0
+  - qcportal >=0.50
   - qcengine
   - nglview

devtools/conda-envs/test_env.yaml

@@ -36,7 +36,7 @@ dependencies:
   - bson
   - msgpack-python
   - qcelemental
-  - qcportal >=0.15, <0.50.0a0
+  - qcportal >=0.50
   - qcengine
   - nglview
   - mdtraj

docs/conf.py

@@ -22,9 +22,10 @@
 
 sys.path.insert(0, os.path.abspath("."))
 
-import openff.toolkit
 import sphinx
 
+import openff.toolkit
+
 # -- General configuration ------------------------------------------------
 
 # If your documentation needs a minimal Sphinx version, state it here.

docs/releasehistory.md

@@ -10,6 +10,7 @@ Releases follow the `major.minor.micro` scheme recommended by [PEP440](https://w
 
 ### API-breaking changes
 - [PR #1760](https://github.com/openforcefield/openff-toolkit/pull/1760): Removes the private, unused `ParameterHandler._OPENMMTYPE` attribute.
+- [PR #1763](https://github.com/openforcefield/openff-toolkit/pull/1763): Updates the OpenFF Toolkit to be compatible with QCFractal >= 0.50. Removes the `client` kwarg from `Molecule.from_qcschema`. 
 
 ### Behavior changes