v2023.06.23

Author: janosh

CHANGES.rst

@@ -1,6 +1,17 @@
 Change log
 ==========
 
+v2023.6.23
+----------
+* PR #3062 from @arosen93 asefix
+    Closes #3061. @JaGeo
+* PR #3030 from @lbluque master
+    Remove superfluous structure argument docstring from `SQSTransformation` init
+* PR #3031 from @kavanase master
+    This is a quick fix to allow direct initialisation of the `DictSet` class, which was possible before but broke in https://github.com/materialsproject/pymatgen/pull/2972 due to the `Yb_2` check querying `self.CONFIG`, which is only defined if `DictSet` was being initialised from a subclass and not directly.
+* PR #3015 from @lbluque neighbors
+    Optimized cython code in `find_points_in_spheres`, getting ~5x faster runtime.
+
 v2023.5.31
 ----------
 - Breaking: Default ``user_potcar_settings`` to ``{"W": "W_sv"}`` in all input sets if ``user_potcar_functional == "PBE_54"`` `#3022 <https://github.com/materialsproject/pymatgen/pull/3022>`_

pymatgen/core/tests/test_structure.py

@@ -1130,7 +1130,7 @@ def test_from_spacegroup(self):
                 [[0, 0, 0], [0.5, 0.5, 0.5]],
             )
 
-        with pytest.raises(ValueError, match="Supplied species and coords lengths (1 vs 2) are different"):
+        with pytest.raises(ValueError, match=r"Supplied species and coords lengths \(1 vs 2\) are different"):
             Structure.from_spacegroup(
                 "Pm-3m",
                 Lattice.cubic(3),

setup.py

@@ -28,7 +28,7 @@
         include=["pymatgen.*", "pymatgen.analysis.*", "pymatgen.io.*", "pymatgen.ext.*", "cmd_line"],
         exclude=["pymatgen.*.tests", "pymatgen.*.*.tests", "pymatgen.*.*.*.tests"],
     ),
-    version="2023.05.31",
+    version="2023.06.23",
     python_requires=">=3.8",
     install_requires=[
         "frozendict",