v2023.9.10 (#3309)

* add .github/release.yml

* remove @dependabot PRs from changelogs

* fix doc str indent

* add release note categories Performance, Refactoring, Tests

* add release categories Breaking Changes 💥, Security Fixes 🔒, Package Health 🏥

* update CHANGES.md and docs/CHANGES.md

move PR category title icons to line start

* bump setup.py version to 2023.9.10

Author: janosh

.github/release.yml

@@ -0,0 +1,28 @@
+changelog:
+  exclude:
+    authors: [dependabot, github-actions, pre-commit-ci]
+  categories:
+    - title: 🎉 New Features
+      labels: [feature]
+    - title: 🐛 Bug Fixes
+      labels: [fix]
+    - title: 🛠 Enhancements
+      labels: [enhancement, DX, UX]
+    - title: 📖 Documentation
+      labels: [docs]
+    - title: 🧹 House-Keeping
+      labels: [housekeeping]
+    - title: 🚀 Performance
+      labels: [performance]
+    - title: 💡 Refactoring
+      labels: [refactor]
+    - title: 🧪 Tests
+      labels: [tests]
+    - title: 💥 Breaking Changes
+      labels: [breaking]
+    - title: 🔒 Security Fixes
+      labels: [security]
+    - title: 🏥 Package Health
+      labels: [pkg]
+    - title: 🤷‍♂️ Other Changes
+      labels: ["*"]

CHANGES.md

@@ -6,6 +6,25 @@ nav_order: 4
 
 # Changelog
 
+## v2023.9.10
+
+### 🐛 Bug Fixes
+
+- Fix code comment in ASE adapter by @Andrew-S-Rosen in <https://github.com/materialsproject/pymatgen/pull/3298>
+- Fix IndexError when parsing Hessian from Gaussian frequency job by @janosh in <https://github.com/materialsproject/pymatgen/pull/3308>
+
+### 🛠 Enhancements
+
+- Add an input arg check for `Kpoints.automatic_density_by_lengths` by @Andrew-S-Rosen in <https://github.com/materialsproject/pymatgen/pull/3299>
+
+### 🏥 Package Health
+
+- Remove pydantic < 2 from `setup.py` and bump monty in `requirements.txt` by @Andrew-S-Rosen in <https://github.com/materialsproject/pymatgen/pull/3303>
+- Move `py.typed` to package root by @Andrew-S-Rosen in <https://github.com/materialsproject/pymatgen/pull/3307>
+- Consistent casing `setup->setUp` across test classes by @janosh in <https://github.com/materialsproject/pymatgen/pull/3305>
+
+**Full Changelog**: <https://github.com/materialsproject/pymatgen/compare/v2023.9.2...v2023.9.10>
+
 ## v2023.9.2
 
 - VaspInputSets now allow structure to be None for stateless initialization.
@@ -33,10 +52,6 @@ nav_order: 4
 - Propagate labels through various Structure operations by @stefsmeets in <https://github.com/materialsproject/pymatgen/pull/3183>
 - Delete variable self assignments by @janosh in <https://github.com/materialsproject/pymatgen/pull/3196>
 - Improve `Structure` tests by @janosh in <https://github.com/materialsproject/pymatgen/pull/3197>
-- Bump pypa/cibuildwheel from 2.12.3 to 2.14.1 by @dependabot in <https://github.com/materialsproject/pymatgen/pull/3202>
-- Bump numpy from 1.24.3 to 1.25.2 by @dependabot in <https://github.com/materialsproject/pymatgen/pull/3201>
-- Bump matplotlib from 3.5.2 to 3.7.2 by @dependabot in <https://github.com/materialsproject/pymatgen/pull/3200>
-- Bump scipy from 1.9.0 to 1.11.1 by @dependabot in <https://github.com/materialsproject/pymatgen/pull/3199>
 - Test `class XYZ` edge cases by @janosh in <https://github.com/materialsproject/pymatgen/pull/3206>
 - Fix `EnergyAdjustment.__repr__` by @janosh in <https://github.com/materialsproject/pymatgen/pull/3207>
 - Markdownlint by @janosh in <https://github.com/materialsproject/pymatgen/pull/3209>
@@ -196,12 +211,6 @@ What's Changed
 - self.assertArrayEqual->assert by @janosh in [#2955](https://github.com/materialsproject/pymatgen/pull/2955)
 - fix GaussianOutput bug with multiple route lines by @xjf729 in [#2937](https://github.com/materialsproject/pymatgen/pull/2937)
 - Fix ValueError when passing selective_dynamics to Poscar by @chiang-yuan in [#2951](https://github.com/materialsproject/pymatgen/pull/2951)
-- Bump beautifulsoup4 from 4.11.1 to 4.12.2 by @dependabot in [#2962](https://github.com/materialsproject/pymatgen/pull/2962)
-- Bump pypa/cibuildwheel from 2.11.4 to 2.12.3 by @dependabot in [#2959](https://github.com/materialsproject/pymatgen/pull/2959)
-- Bump uncertainties from 3.1.6 to 3.1.7 by @dependabot in [#2960](https://github.com/materialsproject/pymatgen/pull/2960)
-- Bump numpy from 1.23.2 to 1.24.3 by @dependabot in [#2963](https://github.com/materialsproject/pymatgen/pull/2963)
-- Bump tabulate from 0.8.10 to 0.9.0 by @dependabot in [#2961](https://github.com/materialsproject/pymatgen/pull/2961)
-- Bump pandas from 1.4.4 to 2.0.1 by @dependabot in [#2964](https://github.com/materialsproject/pymatgen/pull/2964)
 - Link /addons from new subsection on /contributing page by @janosh in [#2967](https://github.com/materialsproject/pymatgen/pull/2967)
 - Breaking: change Yb pseudo-potential on all VASP input sets from Yb_2 to Yb_3 by @janosh in [#2969](https://github.com/materialsproject/pymatgen/pull/2969)
 - fix recursion error by adding copy and deepcopy dunder methods by @orionarcher in [#2973](https://github.com/materialsproject/pymatgen/pull/2973)

docs/CHANGES.md

@@ -370,7 +370,7 @@ def get_exchange(self):
             return ex_params
 
         # Solve eigenvalue problem for more than 1 NN interaction
-        H = np.array(ex_mat.loc[:, ex_mat.columns != "E"].values).astype("float64")
+        H = np.array(ex_mat.loc[:, ex_mat.columns != "E"].values).astype(float)
         H_inv = np.linalg.inv(H)
         j_ij = np.dot(H_inv, E)
 

pymatgen/analysis/magnetism/heisenberg.py

@@ -33,7 +33,7 @@ def quick_view(
     Args:
         structure: pymatgen Structure
         bonds: (bool) visualize bonds. Bonds are found by comparing distances
-                        to added covalent radii of pairs. Defaults to True.
+            to added covalent radii of pairs. Defaults to True.
         conventional: (bool) use conventional cell. Defaults to False.
         transform: (list) can be used to make supercells with pymatgen.Structure.make_supercell method
         show_box: (bool) unit cell is shown. Defaults to True.
@@ -72,12 +72,7 @@ def quick_view(
         rad = CovalentRadius.radius[el]
         mv.add_representation(
             "spheres",
-            {
-                "coordinates": coord.astype("float32"),
-                "colors": [get_atom_color(el)],
-                "radii": [rad * 0.5],
-                "opacity": 1.0,
-            },
+            {"coordinates": coord.astype(float), "colors": [get_atom_color(el)], "radii": [rad * 0.5], "opacity": 1},
         )
     if show_box:
         o = np.array([0, 0, 0])

pymatgen/vis/structure_chemview.py

@@ -28,7 +28,7 @@
         include=["pymatgen.*", "pymatgen.analysis.*", "pymatgen.io.*", "pymatgen.ext.*", "cmd_line"],
         exclude=["pymatgen.*.tests", "pymatgen.*.*.tests", "pymatgen.*.*.*.tests"],
     ),
-    version="2023.9.2",
+    version="2023.9.10",
     python_requires=">=3.9",
     install_requires=[
         "matplotlib>=1.5",