Merge pull request #37 from dgasmith/tweaks

QCA Sphinx Theme

docs/requirements.yml

@@ -12,3 +12,6 @@ dependencies:
     - sphinx_rtd_theme
     - sphinx-automodapi
     - graphviz
+
+    - pip:
+      - git+git://github.com/MolSSI/qcarchive-sphinx-theme#egg=qcarchive_sphinx_theme

docs/source/conf.py

@@ -97,7 +97,11 @@
 # The theme to use for HTML and HTML Help pages.  See the documentation for
 # a list of builtin themes.
 #
-html_theme = 'sphinx_rtd_theme'
+try:
+    import qcarchive_sphinx_theme
+    html_theme = 'qcarchive_sphinx_theme'
+except ModuleNotFoundError:
+    html_theme = 'sphinx_rtd_theme'
 
 # Theme options are theme-specific and customize the look and feel of a theme
 # further.  For a list of options available for each theme, see the

qcelemental/models/__init__.py

@@ -5,6 +5,6 @@
                       "`conda install pydantic -c conda-forge` or `pip install pydantic`")
 
 from .molecule import Molecule
-from .results import Result, ResultInput
+from .results import Result, ResultInput, ResultProperties
 from .procedures import OptimizationInput, Optimization
 from .common_models import Provenance, ComputeError, FailedOperation

qcelemental/models/results.py

@@ -9,7 +9,7 @@
 from .molecule import Molecule
 
 
-class Properties(BaseModel):
+class ResultProperties(BaseModel):
 
     # Calcinfo
     calcinfo_nbasis: int = None
@@ -79,7 +79,7 @@ def json_dict(self, *args, **kwargs):
 class Result(ResultInput):
     schema_name: constr(strip_whitespace=True, regex=qcschema_output_default) = qcschema_output_default
 
-    properties: Properties = Properties()
+    properties: ResultProperties = ResultProperties()
     return_result: Union[float, List[float], Dict[str, Any]]
 
     stdout: Optional[str] = None