adapt for numpy v2

docs/changelog.rst

@@ -1,7 +1,7 @@
 Changelog
 =========
 
-.. X.Y.0 / 2023-MM-DD (Unreleased)
+.. X.Y.0 / 2024-MM-DD (Unreleased)
 .. -------------------
 ..
 .. Breaking Changes
@@ -20,6 +20,15 @@ Changelog
 .. +++++
 
 
+0.28.0 / 2024-06-19
+-------------------
+
+Enhancements
+++++++++++++
+- (:pr:`338`) Adapts for numpy v2 (only works with pint >= v0.24). v1 still compatible.
+- (:pr:`335`, :issue:`334`) Numpy >=1.26 only works with pint >=0.21. @
+
+
 0.27.1 / 2023-10-26
 -------------------
 

pyproject.toml

@@ -28,12 +28,15 @@ classifiers = [
 [tool.poetry.dependencies]
 numpy = [
     { version = ">=1.12.0", python = "3.8" },
+    { version = ">=1.26.1,<2.0", python = ">=3.9,<3.10" },
     { version = ">=1.26.1", python = ">=3.9,<3.13" },
 ]
+# qcel is compatible with most any numpy, v1 or v2, but numpy v2 only works with pint >=0.24, which is only available for py >=3.10
 python = "^3.7"
 pint = [
     { version = ">=0.10", python = ">=3.7,<3.9" },
-    { version = ">=0.21", python = ">=3.9,<3.13" },
+    { version = ">=0.23", python = ">=3.9,<3.10" },
+    { version = ">=0.24", python = ">=3.10,<3.13" },
 ]
 pydantic = ">=1.8.2"
 nglview = { version = "^3.0.3", optional = true }

qcelemental/models/molecule.py

@@ -366,7 +366,11 @@ def __init__(self, orient: bool = False, validate: Optional[bool] = None, **kwar
         values = self.__dict__
 
         if validate:
-            values["symbols"] = np.core.defchararray.title(self.symbols)  # Title case for consistency
+            # Title case for consistency
+            if np.lib.NumpyVersion(np.__version__) >= "2.0.0b1":
+                values["symbols"] = np.char.chararray.title(self.symbols)
+            else:
+                values["symbols"] = np.core.defchararray.title(self.symbols)
 
         if orient:
             values["geometry"] = float_prep(self._orient_molecule_internal(), geometry_noise)

qcelemental/models/types.py

@@ -24,7 +24,7 @@ def __modify_schema__(cls, field_schema: Dict[str, Any]) -> None:
             items = {"type": "number", "multipleOf": 1.0}
         elif dt is float or np.issubdtype(dt, np.floating):
             items = {"type": "number"}
-        elif dt is str or np.issubdtype(dt, np.string_):
+        elif dt is str or np.issubdtype(dt, np.bytes_):
             items = {"type": "string"}
         elif dt is bool or np.issubdtype(dt, np.bool_):
             items = {"type": "boolean"}

qcelemental/tests/test_datum.py

@@ -129,7 +129,7 @@ def test_complex_scalar():
 
 
 def test_complex_array():
-    datum1 = qcel.Datum("complex array", "", np.arange(3, dtype=np.complex_) + 1j)
+    datum1 = qcel.Datum("complex array", "", np.arange(3, dtype=np.complex128) + 1j)
     ans = {
         "label": "complex array",
         "units": "",