Release 0.4.0

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MNT: Re-rendered with conda-build 24.9.0, conda-smithy 3.43.2, and conda-forge-pinning 2024.11.04.11.32.56

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conda-forge/conda-forge.github.io#2346

Add Pydantic v2 check in test script

Fix lint

Fix

.ci_support/linux_64_.yaml

@@ -1,8 +1,8 @@
 cdt_name:
 - cos7
 channel_sources:
-- conda-forge/label/openff-interchange_rc,conda-forge
+- conda-forge
 channel_targets:
-- conda-forge openff-interchange_rc
+- conda-forge main
 docker_image:
 - quay.io/condaforge/linux-anvil-cos7-x86_64

recipe/meta.yaml

@@ -1,5 +1,5 @@
 {% set name = "openff-interchange" %}
-{% set version = "0.4.0rc1" %}
+{% set version = "0.4.0" %}
 
 package:
   name: openff-interchange-split
@@ -8,7 +8,7 @@ package:
 source:
   path: ./build_base.sh
   url: https://github.com/openforcefield/openff-interchange/archive/refs/tags/v{{ version }}.tar.gz
-  sha256: 9f220e08f9122cab07f971ebd1085a5cb80f58f3a3e3b01393b187e4fa13b67f
+  sha256: 8c31eaaf0cd4777ed5991f2bd2781dd4dc235322fe521b1eccf960b54016f2ec
 
 build:
   number: 0

recipe/test_stack_imports.py

@@ -1,34 +1,30 @@
+import openmm
+import openmm.unit
+import pydantic
 from openff.interchange import Interchange
-from openff.toolkit import ForceField, Molecule, Topology, Quantity
+from openff.toolkit import ForceField, Molecule, Quantity, Topology
 from openff.toolkit.utils.toolkits import (
-    RDKitToolkitWrapper,
-    OpenEyeToolkitWrapper,
+    GLOBAL_TOOLKIT_REGISTRY,
     AmberToolsToolkitWrapper,
     BuiltInToolkitWrapper,
-    ToolkitWrapper,
-    GLOBAL_TOOLKIT_REGISTRY,
+    RDKitToolkitWrapper,
 )
-import openmm
-import openmm.unit
-
 
 for thing in [
     "Interchange",
     "ForceField",
     "Molecule",
-    "Topology",
     "Quantity",
     "RDKitToolkitWrapper",
-    "OpenEyeToolkitWrapper",
     "AmberToolsToolkitWrapper",
     "BuiltInToolkitWrapper",
-    "ToolkitWrapper",
     "GLOBAL_TOOLKIT_REGISTRY",
 ]:
     assert thing in dir(), f"{thing} not in dir()"
 
 assert RDKitToolkitWrapper().is_available()
 assert AmberToolsToolkitWrapper().is_available()
+assert BuiltInToolkitWrapper().is_available()
 
 print(GLOBAL_TOOLKIT_REGISTRY.registered_toolkit_versions)
 
@@ -51,3 +47,10 @@
 interchange.to_gromacs("fOOO")
 interchange.to_lammps("bAAAR")
 interchange.to_prmtop("bAAAZ")  # replace with to_amber when it exists ...
+
+
+class Model(pydantic.BaseModel):
+    x: Interchange
+
+
+Model.model_validate_json(Model(x=interchange).model_dump_json())