V0.2.0 release changelog, pyproject.toml update, codecov fix (#148)

* update changelog for v0.2.0

* minor modification for PR template

* formatting fixes

* formatting and typos

* remove contributors bc they aren't linked

* update pyproject.toml to v0.2.0

* lint

* try regressing codecov

Author: orionarcher

.github/PULL_REQUEST_TEMPLATE.md

@@ -7,7 +7,7 @@ Include a summary of major changes in bullet points:
 
 ## Checklist
 
-Work-in-progress pull requests are encouraged, but please enable the draft status on your PR.
+<!-- 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:
 

.github/workflows/test.yml

@@ -47,7 +47,7 @@ jobs:
             --ignore=tests/models/test_metatensor.py
 
       - name: Upload coverage to Codecov
-        uses: codecov/codecov-action@v5
+        uses: codecov/codecov-action@v5.4.0
         with:
           token: ${{ secrets.CODECOV_TOKEN }}
           slug: radical-ai/torch-sim
@@ -119,7 +119,7 @@ jobs:
           pytest --cov=torch_sim --cov-report=xml ${{ matrix.model.test_path }}
 
       - name: Upload coverage to Codecov
-        uses: codecov/codecov-action@v5
+        uses: codecov/codecov-action@v5.4.0
         with:
           token: ${{ secrets.CODECOV_TOKEN }}
           slug: radical-ai/torch-sim

CHANGELOG.md

@@ -1,10 +1,31 @@
-## v0.0.1
+## v0.2.0
 
-Initial release.
+### Bug Fixes 🐛
+* Fix integrate reporting kwarg to arg error, https://github.com/Radical-AI/torch-sim/issues/113 (raised by @hn-yu)
+* Allow runners to take large initial batches, https://github.com/Radical-AI/torch-sim/issues/128 (raised by @YutackPark)
+* Add Fairchem model support for PBC, https://github.com/Radical-AI/torch-sim/issues/111 (raised by @ryanliu30)
+
+### Enhancements 🛠
+* **[breaking]** Rename `HotSwappingAutobatcher` to `InFlightAutobatcher` and `ChunkingAutoBatcher` to `BinningAutoBatcher`, https://github.com/Radical-AI/torch-sim/pull/143 @orionarcher
+* Support for Orbv3, https://github.com/Radical-AI/torch-sim/pull/140, @AdeeshKolluru
+* Support metatensor models, https://github.com/Radical-AI/torch-sim/pull/141, @frostedoyter @Luthaf
+* Support for graph-pes models, https://github.com/Radical-AI/torch-sim/pull/118 @jla-gardner
+* Support MatterSim and fix ASE cell convention issues, https://github.com/Radical-AI/torch-sim/pull/112 @CompRhys
+* Implement positions only FIRE optimization, https://github.com/Radical-AI/torch-sim/pull/139 @abhijeetgangan
+* Allow different temperatures in batches, https://github.com/Radical-AI/torch-sim/pull/123 @orionarcher
+* FairChem model updates: PBC handling, test on OMat24 e-trained model, https://github.com/Radical-AI/torch-sim/pull/126 @AdeeshKolluru
+* FairChem model from_data_list support, https://github.com/Radical-AI/torch-sim/pull/138 @ryanliu30
+* New correlation function module, https://github.com/Radical-AI/torch-sim/pull/115 @stefanbringuier
+
+### Documentation 📖
+* Imoved model documentation, https://github.com/Radical-AI/torch-sim/pull/121 @orionarcher
+* Plot of TorchSim module graph in docs, https://github.com/Radical-AI/torch-sim/pull/132 @janosh
 
-[contributors]: <> (CONTRIBUTOR SECTION)
-[abhijeetgangan]: https://github.com/abhijeetgangan
-[orionarcher]: https://github.com/orionarcher
-[janosh]: https://github.com/janosh
-[AdeeshKolluru]: https://github.com/AdeeshKolluru
-[CompRhys]: https://github.com/CompRhys
+### House-Keeping 🧹
+* Only install HF for fairchem tests, https://github.com/Radical-AI/torch-sim/pull/134 @CompRhys
+* Don't download MBD in CI, https://github.com/Radical-AI/torch-sim/pull/135 @orionarcher
+* Tighten graph-pes test bounds, https://github.com/Radical-AI/torch-sim/pull/143 @orionarcher
+
+## v0.1.0
+
+Initial release.

pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "torch_sim_atomistic"
-version = "0.1.0"
+version = "0.2.0"
 description = "A pytorch toolkit for calculating material properties using MLIPs"
 authors = [
     { name = "Abhijeet Gangan", email = "[email protected]" },
@@ -47,9 +47,7 @@ test = [
 mace = ["mace-torch>=0.3.11"]
 mattersim = ["mattersim>=0.1.2"]
 metatensor = ["metatensor-torch >=0.7,<0.8", "metatrain[pet] >=2025.4"]
-orb = [
-    "orb-models@git+https://github.com/orbital-materials/orb-models#egg=637a98d49cfb494e2491a457d9bbd28311fecf21",
-]
+orb = ["orb-models>=0.5.2"]
 sevenn = ["sevenn>=0.11.0"]
 graphpes = ["graph-pes>=0.0.34", "mace-torch>=0.3.11"]
 docs = [