literal schema_name (#337)

* Update results.py * Update procedures.py * Update results.py * Update procedures.py * Update procedures.py * Update results.py
MolSSI · Sep 18, 2024 · c14e638 · c14e638
1 parent 248d988
commit c14e638
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Showing 2 changed files with 14 additions and 2 deletions.
diff --git a/qcelemental/models/procedures.py b/qcelemental/models/procedures.py
@@ -1,6 +1,12 @@
 from enum import Enum
 from typing import TYPE_CHECKING, Any, Dict, List, Optional, Tuple
 
+try:
+    from typing import Literal
+except ImportError:
+    # remove when minimum py38
+    from typing_extensions import Literal
+
 try:
     from pydantic.v1 import Field, conlist, constr, validator
 except ImportError:  # Will also trap ModuleNotFoundError
@@ -58,7 +64,7 @@ class QCInputSpecification(ProtoModel):
     A compute description for energy, gradient, and Hessian computations used in a geometry optimization.
     """
 
-    schema_name: constr(strip_whitespace=True, regex=qcschema_input_default) = qcschema_input_default  # type: ignore
+    schema_name: Literal["qcschema_input"] = Field(qcschema_input_default)
     schema_version: int = 1
 
     driver: DriverEnum = Field(DriverEnum.gradient, description=str(DriverEnum.__doc__))

diff --git a/qcelemental/models/results.py b/qcelemental/models/results.py
@@ -2,6 +2,12 @@
 from functools import partial
 from typing import TYPE_CHECKING, Any, Dict, Optional, Set, Union
 
+try:
+    from typing import Literal
+except ImportError:
+    # remove when minimum py38
+    from typing_extensions import Literal
+
 import numpy as np
 
 try:
@@ -609,7 +615,7 @@ def __repr_args__(self) -> "ReprArgs":
 class AtomicResult(AtomicInput):
     r"""Results from a CMS program execution."""
 
-    schema_name: constr(strip_whitespace=True, regex=r"^(qc\_?schema_output)$") = Field(  # type: ignore
+    schema_name: Literal["qcschema_output"] = Field(
         qcschema_output_default,
         description=(
             f"The QCSchema specification this model conforms to. Explicitly fixed as {qcschema_output_default}."