Toolkit manager (#172)

* Use InChi in dummy wrapper tests

* Pseudo-privatize tests

* Update CI

* Use registry manager directly from toolkit

devtools/conda-envs/test_env.yaml

@@ -9,7 +9,7 @@ dependencies:
   - jinja2
 
     # OpenFF stack
-  - openff-toolkit-base >=0.11.0
+  - openff-toolkit-base >=0.14.4
   - openff-utilities >=0.1.9
 
     # Optional tools

openff/fragmenter/_tests/test_utils.py

@@ -5,14 +5,8 @@
     default_functional_groups,
     get_atom_index,
     get_map_index,
-    global_toolkit_registry,
 )
 from openff.toolkit.topology import Molecule
-from openff.toolkit.utils import (
-    GLOBAL_TOOLKIT_REGISTRY,
-    ToolkitRegistry,
-    ToolkitWrapper,
-)
 
 
 def test_default_functional_groups():
@@ -51,34 +45,3 @@ def test_get_map_index_error(raise_error, expected_raises):
 def test_get_atom_index():
     molecule = Molecule.from_smiles("[C:5]([H:1])([H:2])([H:3])([H:4])")
     assert get_atom_index(molecule, 5) == 0
-
-
-def test_global_toolkit_registry():
-    class DummyToolkitWrapper(ToolkitWrapper):
-        def from_inchi(self, *args, **kwargs):
-            return type(self)
-
-    original_toolkits = GLOBAL_TOOLKIT_REGISTRY.registered_toolkits
-
-    with global_toolkit_registry(DummyToolkitWrapper()):
-        return_value = Molecule.from_inchi("InChI=1S/CH4/h1H4")
-
-    assert return_value == DummyToolkitWrapper
-
-    # Make sure the registry is returned to it's previous state.
-    assert isinstance(
-        Molecule.from_inchi(
-            "InChI=1S/CH4/h1H4",
-        ),
-        Molecule,
-    )
-
-    assert all(
-        type(original) is type(current)
-        for original, current in zip(
-            original_toolkits, GLOBAL_TOOLKIT_REGISTRY.registered_toolkits
-        )
-    )
-
-    with global_toolkit_registry(ToolkitRegistry([DummyToolkitWrapper])):
-        assert Molecule.from_inchi("InChI=1S/CH4/h1H4") == DummyToolkitWrapper

openff/fragmenter/utils.py

@@ -1,14 +1,9 @@
 import json
 import os
-from contextlib import contextmanager
-from typing import Dict, Union
+from typing import Dict
 
 from openff.toolkit.topology import Molecule
-from openff.toolkit.utils import (
-    GLOBAL_TOOLKIT_REGISTRY,
-    ToolkitRegistry,
-    ToolkitWrapper,
-)
+from openff.toolkit.utils import toolkit_registry_manager
 from openff.utilities import get_data_file_path
 
 
@@ -95,29 +90,5 @@ def get_atom_index(molecule: Molecule, map_index: int) -> int:
     return atom_index
 
 
-@contextmanager
-def global_toolkit_registry(toolkit_registry: Union[ToolkitRegistry, ToolkitWrapper]):
-    if isinstance(toolkit_registry, ToolkitRegistry):
-        toolkits = toolkit_registry.registered_toolkits
-    elif isinstance(toolkit_registry, ToolkitWrapper):
-        toolkits = [toolkit_registry]
-    else:
-        raise NotImplementedError(
-            "Only ``ToolkitRegistry`` and ``ToolkitWrapper`` are supported."
-        )
-
-    original_toolkits = GLOBAL_TOOLKIT_REGISTRY.registered_toolkits
-
-    for toolkit in original_toolkits:
-        GLOBAL_TOOLKIT_REGISTRY.deregister_toolkit(toolkit)
-
-    for toolkit in toolkits:
-        GLOBAL_TOOLKIT_REGISTRY.register_toolkit(toolkit)
-
-    yield
-
-    for toolkit in toolkits:
-        GLOBAL_TOOLKIT_REGISTRY.deregister_toolkit(toolkit)
-
-    for toolkit in original_toolkits:
-        GLOBAL_TOOLKIT_REGISTRY.register_toolkit(toolkit)
+# Public with openff-toolkit >=0.14.4
+global_toolkit_registry = toolkit_registry_manager