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

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Merged
merged 8 commits into from
Apr 14, 2025
Merged

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

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940ce34
update changelog for v0.2.0
orionarcher Apr 14, 2025
3445d8d
minor modification for PR template
orionarcher Apr 14, 2025
35fcba4
formatting fixes
orionarcher Apr 14, 2025
04490c4
formatting and typos
orionarcher Apr 14, 2025
179172c
remove contributors bc they aren't linked
orionarcher Apr 14, 2025
4c3f3b3
update pyproject.toml to v0.2.0
orionarcher Apr 14, 2025
a8e3cf3
lint
orionarcher Apr 14, 2025
6dbecbe
try regressing codecov
orionarcher Apr 14, 2025
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2 changes: 1 addition & 1 deletion .github/PULL_REQUEST_TEMPLATE.md
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Expand Up @@ -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:

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4 changes: 2 additions & 2 deletions .github/workflows/test.yml
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Expand Up @@ -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
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v5.4.2 is out so we can revert to v5 to get later releases

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Great, I can sneak this in to a future PR

with:
token: ${{ secrets.CODECOV_TOKEN }}
slug: radical-ai/torch-sim
Expand Down Expand Up @@ -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
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37 changes: 29 additions & 8 deletions CHANGELOG.md
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@@ -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.
6 changes: 2 additions & 4 deletions pyproject.toml
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@@ -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 = "abhijeetgangan@g.ucla.edu" },
Expand Down Expand Up @@ -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",
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Was there a reason why the Orb version pinned? Otherwise look good.

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@CompRhys CompRhys Apr 14, 2025 •
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it was pinned because they released parts of the v3 code around 2 weeks before cutting v3 release and sharing the new models. It was being pinned to the repo so that we could write the model around the new orb tooling in the knowledge v3 was coming.

]
orb = ["orb-models>=0.5.2"]
sevenn = ["sevenn>=0.11.0"]
graphpes = ["graph-pes>=0.0.34", "mace-torch>=0.3.11"]
docs = [
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