v0.2.1

Author: janosh

.github/PULL_REQUEST_TEMPLATE.md

@@ -1,24 +1,14 @@
 ## Summary
 
-Include a summary of major changes in bullet points:
-
 * Feature 1
 * Fix 1
 
 ## Checklist
 
-<!-- Work-in-progress pull requests are encouraged, but please enable the draft status on your PR. -->
-
 Before a pull request can be merged, the following items must be checked:
 
 * [ ] Doc strings have been added in the [Google docstring format](https://sphinxcontrib-napoleon.readthedocs.io/en/latest/example_google.html#example-google).
   Run [ruff](https://beta.ruff.rs/docs/rules/#pydocstyle-d) on your code.
 * [ ] Tests have been added for any new functionality or bug fixes.
-* [ ] All linting and tests pass.
 
-<!--
-Note that the CI system will run all the above checks. But it will be much more
-efficient if you already fix most errors prior to submitting the PR. It is highly
-recommended that you use the pre-commit hook provided in the repository. Simply run
-`pre-commit install` and a check will be run prior to allowing commits.
--->
+We highly recommended installing the pre-commit hooks running in CI locally to speedup the development process. Simply run `pip install pre-commit && pre-commit install` to install the hooks which will check your code before each commit.

.github/release.yml

@@ -0,0 +1,36 @@
+changelog:
+  exclude:
+    authors: [github-actions, pre-commit-ci]
+  categories:
+    - title: 💥 Breaking Changes
+      labels: [breaking]
+    - 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: [perf]
+    - 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+      labels: [deps, outdated]
+    - title: 🏷️ Type Hints
+      labels: [types]
+    - title: 🧹 Linting
+      labels: [linting]
+    - title: 🤷‍♂️ Other Changes
+      labels: ["*"]

.pre-commit-config.yaml

@@ -7,7 +7,7 @@ default_install_hook_types: [pre-commit, commit-msg]
 
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.11.5
+    rev: v0.11.8
     hooks:
       - id: ruff
         args: [--fix]

CHANGELOG.md

@@ -1,3 +1,64 @@
+## v0.2.1
+
+2025-05-01
+<!-- Release notes generated using configuration in .github/release.yml at v0.2.1 -->
+
+## What's Changed
+
+### 💥 Breaking Changes
+
+* [BREAKING] Remove higher level model imports by @CompRhys in https://github.com/Radical-AI/torch-sim/pull/179
+
+### 🛠 Enhancements
+
+* Add per atom energies and stresses for batched LJ by @abhijeetgangan in https://github.com/Radical-AI/torch-sim/pull/144
+* throw error if autobatcher type is wrong by @orionarcher in https://github.com/Radical-AI/torch-sim/pull/167
+
+### 🐛 Bug Fixes
+
+* Fix column->row cell vector mismatch in integrators by @CompRhys in https://github.com/Radical-AI/torch-sim/pull/175
+* Mattersim fix tensors on wrong device (CPU->GPU) by @orionarcher in https://github.com/Radical-AI/torch-sim/pull/154
+* fix `npt_langevin` by @jla-gardner in https://github.com/Radical-AI/torch-sim/pull/153
+* Make sure to move data to CPU before calling vesin by @Luthaf in https://github.com/Radical-AI/torch-sim/pull/156
+* Fix virial calculations in `optimizers` and `integrators` by @janosh in https://github.com/Radical-AI/torch-sim/pull/163
+* Pad memory estimation by @orionarcher in https://github.com/Radical-AI/torch-sim/pull/160
+* Refactor sevennet model by @YutackPark in https://github.com/Radical-AI/torch-sim/pull/172
+* `io` optional dependencies in `pyproject.toml` by @curtischong in https://github.com/Radical-AI/torch-sim/pull/185
+
+### 📖 Documentation
+
+* (tiny) add graph-pes to README by @jla-gardner in https://github.com/Radical-AI/torch-sim/pull/149
+* Better module fig by @janosh in https://github.com/Radical-AI/torch-sim/pull/168
+
+### 🚀 Performance
+
+* More efficient Orb `state_to_atoms_graph` calculation by @AdeeshKolluru in https://github.com/Radical-AI/torch-sim/pull/165
+
+### 🚧 CI
+
+* Refactor `test_math.py` and `test_transforms.py` by @janosh in https://github.com/Radical-AI/torch-sim/pull/151
+
+### 🏥 Package Health
+
+* Try out hatchling for build vs setuptools by @CompRhys in https://github.com/Radical-AI/torch-sim/pull/177
+
+### 🏷️ Type Hints
+
+* Add `torch_sim/typing.py` by @janosh in https://github.com/Radical-AI/torch-sim/pull/157
+
+### 📦 Dependencies
+
+* Bump `mace-torch` to v0.3.12 by @janosh in https://github.com/Radical-AI/torch-sim/pull/170
+* Update metatrain dependency by @Luthaf in https://github.com/Radical-AI/torch-sim/pull/186
+
+## New Contributors
+
+* @Luthaf made their first contribution in https://github.com/Radical-AI/torch-sim/pull/156
+* @YutackPark made their first contribution in https://github.com/Radical-AI/torch-sim/pull/172
+* @curtischong made their first contribution in https://github.com/Radical-AI/torch-sim/pull/185
+
+**Full Changelog**: https://github.com/Radical-AI/torch-sim/compare/v0.2.0...v0.2.1
+
 ## v0.2.0
 
 ### Bug Fixes 🐛

pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "torch_sim_atomistic"
-version = "0.2.0"
+version = "0.2.1"
 description = "A pytorch toolkit for calculating material properties using MLIPs"
 authors = [
     { name = "Abhijeet Gangan", email = "[email protected]" },