fix docstrings

MolSSI · Jul 24, 2024 · 65d93b0 · 65d93b0
1 parent 0118e02
commit 65d93b0
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Showing 4 changed files with 15 additions and 0 deletions.
diff --git a/docs/conf.py b/docs/conf.py
@@ -202,6 +202,7 @@
     "matplotlib": ("https://matplotlib.org/stable/", None),
     "qcengine": ("https://molssi.github.io/QCEngine/", None),
     "qcfractal": ("https://molssi.github.io/QCFractal/", None),
+    "nglview": ("https://nglviewer.org/nglview/release/v2.7.7", None),
 }
 
 # -- Options for todo extension ----------------------------------------------

diff --git a/qcelemental/models/basemodels.py b/qcelemental/models/basemodels.py
@@ -20,6 +20,8 @@ def _repr(self) -> str:
 
 
 class ProtoModel(BaseModel):
+    """QCSchema extension of pydantic.BaseModel."""
+
     class Config:
         allow_mutation: bool = False
         extra: str = "forbid"
@@ -198,6 +200,8 @@ def compare(self, other: Union["ProtoModel", BaseModel], **kwargs) -> bool:
 
 # remove when QCFractal merges `next`
 class AutodocBaseSettings(BaseSettings):
+    """Old class for pydantic docstring before autodoc-pydantic came about."""
+
     def __init_subclass__(cls) -> None:
         cls.__doc__ = AutoPydanticDocGenerator(cls, always_apply=True)
 

diff --git a/qcelemental/models/molecule.py b/qcelemental/models/molecule.py
@@ -16,6 +16,12 @@
 except ImportError:  # Will also trap ModuleNotFoundError
     from pydantic import ConstrainedFloat, ConstrainedInt, Field, constr, validator
 
+try:
+    # purely for docs-build. not required except for Molecule.show()
+    import nglview
+except ModuleNotFoundError:
+    pass
+
 # molparse imports separated b/c https://github.com/python/mypy/issues/7203
 from ..molparse.from_arrays import from_arrays
 from ..molparse.from_schema import from_schema

diff --git a/qcelemental/models/procedures.py b/qcelemental/models/procedures.py
@@ -72,6 +72,8 @@ class QCInputSpecification(ProtoModel):
 
 
 class OptimizationInput(ProtoModel):
+    """QCSchema input directive for geometry optimization."""
+
     id: Optional[str] = None
     hash_index: Optional[str] = None
     schema_name: constr(  # type: ignore
@@ -96,6 +98,8 @@ def __repr_args__(self) -> "ReprArgs":
 
 
 class OptimizationResult(OptimizationInput):
+    """QCSchema results model for geometry optimization."""
+
     schema_name: constr(  # type: ignore
         strip_whitespace=True, regex=qcschema_optimization_output_default
     ) = qcschema_optimization_output_default