changelog and py312

.github/workflows/CI.yaml

@@ -10,9 +10,9 @@ jobs:
   test:
     runs-on: ubuntu-latest
     strategy:
-      fail-fast: true
+      fail-fast: false
       matrix:
-        python-version: ["3.7", "3.9", "3.11"]
+        python-version: ["3.7", "3.9", "3.11", "3.12"]
         pydantic-version: ["1", "2"]
 
     steps:

docs/changelog.rst

@@ -15,6 +15,10 @@ Changelog
 ..
 .. Bug Fixes
 .. +++++++++
+..
+.. Misc.
+.. +++++
+
 
 Unreleased
 -------------------
@@ -24,12 +28,23 @@ Breaking Changes
 
 New Features
 ++++++++++++
+- (:pr:`326`, :pr:`327`) New protocol option ``occupations_and_eigenvalues`` added to
+  ``WavefunctionProperties`` to store lightweight fields.
 
 Enhancements
 ++++++++++++
+- (:pr:`322`) Allow ``util.which`` to raise a clearer error when handling pyenv shims. Improve docs.
 
 Bug Fixes
 +++++++++
+- (:pr:`325`, :issue:`324`) Ensure ``util.measure_coordinates`` isn't returning NaN angles just
+   because floating-point errors are outside arccos's ``[-1, 1]`` bounds.
+- (:pr:`315`) Stop resetting numpy print formatting.
+
+Misc.
++++++
+- (:pr:`320`) Reset ``black`` formatting to 2022.
+- (:pr:`327`) Enable Python v3.12 in poetry.
 
 
 0.26.0 / 2023-07-31

pyproject.toml

@@ -22,12 +22,13 @@ classifiers = [
     "Programming Language :: Python :: 3.9",
     "Programming Language :: Python :: 3.10",
     "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
 ]
 
 [tool.poetry.dependencies]
 numpy = [
     { version = ">=1.12.0", python = "3.8" },
-    { version = ">=1.24.1", python = ">=3.9" },
+    { version = ">=1.26.1", python = ">=3.9,<3.13" },
 ]
 python = "^3.7"
 pint = ">=0.10.0"
@@ -38,7 +39,7 @@ importlib-metadata = { version = ">=4.8", python = "<3.8" }
 networkx = { version = "<3.0", optional = true }
 scipy = [
     { version = ">=1.6.0", python = "<3.9", optional = true },
-    { version = ">=1.9.0", python = ">=3.9", optional = true },
+    { version = ">=1.9.0", python = ">=3.9,<3.13", optional = true },
 ]
 pytest = { version = "^7.2.2", optional = true }
 

qcelemental/models/results.py

@@ -507,7 +507,7 @@ class WavefunctionProtocolEnum(str, Enum):
 
     all = "all"
     orbitals_and_eigenvalues = "orbitals_and_eigenvalues"
-    eigenvalues_and_occupations = "eigenvalues_and_occupations"
+    occupations_and_eigenvalues = "occupations_and_eigenvalues"
     return_results = "return_results"
     none = "none"
 
@@ -703,8 +703,8 @@ def _wavefunction_protocol(cls, value, values):
             ]
         elif wfnp == "orbitals_and_eigenvalues":
             return_keep = ["orbitals_a", "orbitals_b", "eigenvalues_a", "eigenvalues_b"]
-        elif wfnp == "eigenvalues_and_occupations":
-            return_keep = ["eigenvalues_a", "eigenvalues_b", "occupations_a", "occupations_b"]
+        elif wfnp == "occupations_and_eigenvalues":
+            return_keep = ["occupations_a", "occupations_b", "eigenvalues_a", "eigenvalues_b"]
         else:
             raise ValueError(f"Protocol `wavefunction:{wfnp}` is not understood.")
 

qcelemental/tests/test_model_results.py

@@ -308,13 +308,13 @@ def test_wavefunction_return_result_pointer(wavefunction_data_fixture):
         ),
         ("return_results", True, ["orbitals_a", "fock_a", "fock_b"], ["orbitals_a", "fock_a"]),
         (
-            "eigenvalues_and_occupations",
+            "occupations_and_eigenvalues",
             True,
             ["orbitals_a", "orbitals_b", "occupations_a", "occupations_b", "eigenvalues_a", "eigenvalues_b"],
             ["occupations_a", "eigenvalues_a"],
         ),
         (
-            "eigenvalues_and_occupations",
+            "occupations_and_eigenvalues",
             False,
             ["orbitals_a", "orbitals_b", "occupations_a", "occupations_b", "eigenvalues_a", "eigenvalues_b"],
             ["occupations_a", "occupations_b", "eigenvalues_a", "eigenvalues_b"],