v1.3.0

Author: janosh

.github/release.yml

@@ -0,0 +1,36 @@
+changelog:
+  exclude:
+    authors: [github-actions, pre-commit-ci]
+  categories:
+    - title: 💥 Breaking Changes
+      labels: [breaking]
+    - title: 🆕 New Model
+      labels: [new model]
+    - title: 🎉 New Features
+      labels: [feature]
+    - title: 🛠 Enhancements
+      labels: [enhancement, DX, UX]
+    - title: 🐛 Bug Fixes
+      labels: [fix]
+    - title: 📖 Documentation
+      labels: [docs]
+    - title: 🧹 House-Keeping
+      labels: [housekeeping]
+    - title: 🚀 Performance
+      labels: [performance]
+    - title: 🚧 CI
+      labels: [ci]
+    - title: 💡 Refactoring
+      labels: [refactor]
+    - title: 🧪 Tests
+      labels: [tests]
+    - title: 🔒 Security Fixes
+      labels: [security]
+    - title: 🏥 Package Health
+      labels: [pkg]
+    - title: 📦 Dependencies
+      labels: [dependencies, outdated]
+    - title: 🏷️ Type Hints
+      labels: [types]
+    - title: 🤷‍♂️ Other Changes
+      labels: ["*"]

changelog.md

@@ -2,6 +2,34 @@
 
 All notable changes to this project will be documented in this file. Dates are displayed in UTC.
 
+#### [v1.3.0](https://github.com/janosh/matbench-discovery/compare/v1.2.0...v1.3.0)
+
+> 6 September 2024
+
+- Add metrics table download buttons [`#135`](https://github.com/janosh/matbench-discovery/pull/135)
+- Restore MPTrj EDA to working order [`#130`](https://github.com/janosh/matbench-discovery/pull/130)
+- Refactor model preds loading to use new required `pred_col` key in YAML metadata files [`#134`](https://github.com/janosh/matbench-discovery/pull/134)
+- Orb models [`#133`](https://github.com/janosh/matbench-discovery/pull/133)
+- Allow multiple training sets per model in YAML metadata [`#132`](https://github.com/janosh/matbench-discovery/pull/132)
+- Correct batch_size of SevenNet-0 [`#129`](https://github.com/janosh/matbench-discovery/pull/129)
+- Test more plotting scripts in CI [`#127`](https://github.com/janosh/matbench-discovery/pull/127)
+- Add individual model detail pages [`#126`](https://github.com/janosh/matbench-discovery/pull/126)
+- Working save trajectory code with energies also being saved for test mace. [`#123`](https://github.com/janosh/matbench-discovery/pull/123)
+- Type hint optimizer and filter in `test_mace` and `test_7net` correctly, fix pickled `PatchedPhaseDiagram` and `compile_wbm_test_set.py` [`#122`](https://github.com/janosh/matbench-discovery/pull/122)
+- `data.py` add `ase_atoms_(to|from)_zip` [`#120`](https://github.com/janosh/matbench-discovery/pull/120)
+- Test `mace_mp_0b` [`#119`](https://github.com/janosh/matbench-discovery/pull/119)
+- Update the function names for wren utils given breaking changes in Aviary [`#117`](https://github.com/janosh/matbench-discovery/pull/117)
+- Update table caption for landing page [`#116`](https://github.com/janosh/matbench-discovery/pull/116)
+- Add `n_estimators` to `model_metadata.yml` [`#115`](https://github.com/janosh/matbench-discovery/pull/115)
+- Refactor `Files`, `DataFiles` and `PredFiles` to be `StrEnums` [`#114`](https://github.com/janosh/matbench-discovery/pull/114)
+- Type hint optimizer and filter in `test_mace` and `test_7net` correctly, fix pickled `PatchedPhaseDiagram` and `compile_wbm_test_set.py` (#122) [`#121`](https://github.com/janosh/matbench-discovery/issues/121)
+- fix site build error [`4d3d33f`](https://github.com/janosh/matbench-discovery/commit/4d3d33f63a963f0d54f5538af04dd74866456c8f)
+- fix metrics table proprietary models toggle [`69f25b4`](https://github.com/janosh/matbench-discovery/commit/69f25b43e194f04d34b1f6dd854856fa6859d2b0)
+- access pymatviz.io.save_fig from namespace [`db20338`](https://github.com/janosh/matbench-discovery/commit/db20338d3cdbaa72e81170c5060be5384131a23d)
+- add data-sort-value attr to metrics table cells in "model params" and [`c989f48`](https://github.com/janosh/matbench-discovery/commit/c989f488a2fcf637b63aa4077372958596a3c5e4)
+- fix typos, bump min pymatviz==0.10.1, bump ruff and fix errors [`442abf9`](https://github.com/janosh/matbench-discovery/commit/442abf91b05b318c9fd2b46e6a837e3cace7f87d)
+- fix ModelCard not handling multiple training sets correctly [`a2e4c94`](https://github.com/janosh/matbench-discovery/commit/a2e4c946e0715f91c2328b794c829b0934b08eb8)
+
 #### [v1.2.0](https://github.com/janosh/matbench-discovery/compare/v1.1.2...v1.2.0)
 
 > 15 July 2024

pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "matbench-discovery"
-version = "1.2.0"
+version = "1.3.0"
 description = "A benchmark for machine learning energy models on inorganic crystal stability prediction from unrelaxed structures"
 authors = [{ name = "Janosh Riebesell", email = "janosh.riebesell@gmail.com" }]
 readme = "readme.md"