v0.7.1 point release with silent imports

.github/workflows/ci.yml

@@ -71,7 +71,7 @@ jobs:
             - setuptools-scm
             # Core
             - python
-            - qcelemental ==0.50.0rc3
+            - qcelemental >=0.50.0rc5
             - qcengine >=0.50rc1  # TODO temp
             - pydantic
             # Testing
@@ -212,7 +212,7 @@ jobs:
             - setuptools-scm
             # Core
             - python
-            - qcelemental ==0.50.0rc3
+            - qcelemental >=0.50.0rc5
             # Docs
             - numpydoc
             - docutils

CITATION.cff

@@ -44,8 +44,8 @@ keywords:
   - mbe
   - schema
 license: BSD-3-Clause
-version: 0.6.1
-date-released: '2026-03-11'
+version: 0.7.1
+date-released: '2026-04-30'
 preferred-citation:
   type: article
   authors:

docs/changelog.rst

@@ -33,6 +33,24 @@ Changelog
 
 :docs:`dev` for latest.
 
+.. _`sec:cl071`:
+
+v0.7.1 / 2026-04-30
+===================
+
+:docs:`v0.7.1` for current. :docs:`v0.5.2` for QCSchema v1.
+
+Enhancements
+------------
+* :pr:`48` Maint -- Warning printing silenced, so `import qcmanybody` is clean.
+  Now depends on QCElemental >=0.50.0rc5
+
+Bug Fixes
+---------
+* :pr:`48` EE -- Electrostatic embedding potential bug with Psi4 fixed embedding
+  charges might appear in keywords even when no charges on molecule.
+
+
 .. _`sec:cl070`:
 
 v0.7.0 / 2026-03-27

pyproject.toml

@@ -25,7 +25,7 @@ dependencies = [
     "numpy",
     "pydantic >=2.11; python_version <'3.14'",
     "pydantic >=2.12; python_version >='3.14'",
-    "qcelemental>=0.50.0rc3,<0.70.0",
+    "qcelemental>=0.50.0rc5,<0.70.0",
 ]
 
 [project.optional-dependencies]

qcmanybody/models/v1/__init__.py

@@ -12,7 +12,6 @@
 
 import importlib
 import sys
-import warnings
 
 _MSG = (
     "qcmanybody.models.v1 is active but incompatible with Python 3.14+ "
@@ -21,10 +20,10 @@
     "or migrate to qcmanybody.models.v2."
 )
 
-# Warn on import so users see the incompatibility when they explicitly import v1
-# Use FutureWarning (visible by default) so users notice the issue during import
-if sys.version_info >= (3, 14):
-    warnings.warn(_MSG, FutureWarning, stacklevel=2)
+# For a while, we used a FutureWarning (visible by default) so users notice the issue during import.
+# Below works, but it interferes with clean `import qcmanybody`. So we'll rely on the instantiation errors.
+# if sys.version_info >= (3, 14):
+#    warnings.warn(_MSG, FutureWarning, stacklevel=2)
 
 
 def _make_placeholder(name: str):

qcmanybody/v1/__init__.py

@@ -1,6 +1,5 @@
 import importlib
 import sys
-import warnings
 
 _MSG = (
     "qcmanybody.v1 is active but incompatible with Python 3.14+ "
@@ -9,10 +8,10 @@
     "or migrate to qcmanybody.v2."
 )
 
-# Warn on import so users see the incompatibility when they explicitly import v1
-# Use FutureWarning (visible by default) so users notice the issue during import
-if sys.version_info >= (3, 14):
-    warnings.warn(_MSG, FutureWarning, stacklevel=2)
+# For a while, we used a FutureWarning (visible by default) so users notice the issue during import.
+# Below works, but it interferes with clean `import qcmanybody`. So we'll rely on the instantiation errors.
+# if sys.version_info >= (3, 14):
+#    warnings.warn(_MSG, FutureWarning, stacklevel=2)
 
 
 def _make_placeholder(name: str):

qcmanybody/v1/computer.py

@@ -410,8 +410,9 @@ def from_manybodyinput(cls, input_model: ManyBodyInput, build_tasks: bool = True
         component_results = {}
 
         for chem, label, imol in computer_model.qcmb_core.iterate_molecules():
-            inp = AtomicInput(molecule=imol, **specifications[chem]["specification"])
-            # inp = AtomicInput(molecule=imol, **specifications[chem]["specification"], extras={"psiapi": True})  # faster for p4
+            # deepcopy so function_kwargs edits are independent between iterations
+            inp = AtomicInput(molecule=imol, **copy.deepcopy(specifications[chem]["specification"]))
+            # inp = AtomicInput(molecule=imol, **copy.deepcopy(specifications[chem]["specification"]), extras={"psiapi": True})
 
             if imol.extras.get("embedding_charges"):  # or test on self.embedding_charges ?
                 if specifications[chem]["program"] == "psi4":

qcmanybody/v2/computer.py

@@ -417,8 +417,9 @@ def from_manybodyinput(cls, input_model: ManyBodyInput, build_tasks: bool = True
         component_results = {}
 
         for chem, label, imol in computer_model.qcmb_core.iterate_molecules():
-            inp = AtomicInput(molecule=imol, specification=specifications[chem]["specification"])
-            # inp = AtomicInput(molecule=imol, specification=specifications[chem]["specification"], extras={"psiapi": True})  # faster for p4
+            # deepcopy so function_kwargs edits are independent between iterations
+            inp = AtomicInput(molecule=imol, specification=copy.deepcopy(specifications[chem]["specification"]))
+            # inp = AtomicInput(molecule=imol, specification=copy.deepcopy(specifications[chem]["specification"]), extras={"psiapi": True})  # faster for p4
 
             if imol.extras.get("embedding_charges"):  # or test on self.embedding_charges ?
                 if specifications[chem]["program"] == "psi4":