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Nudged Elastic Band #473

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5e5140a
wip
CompRhys Feb 28, 2026
0f01593
Merge remote-tracking branch 'origin/main' into feature/neb-workflow
CompRhys Feb 28, 2026
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3 changes: 3 additions & 0 deletions .gitignore
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Expand Up @@ -43,3 +43,6 @@ uv.lock

# duecredit
.duecredit.p

# ignore local users potential agent files/plans
.agents/
5 changes: 2 additions & 3 deletions examples/readme.md
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Expand Up @@ -35,7 +35,6 @@ If you'd like to execute the scripts or examples locally, you can run them with:
curl -LsSf https://astral.sh/uv/install.sh | sh

# pick any of the examples
uv run --with . examples/2_Structural_optimization/2.3_MACE_FIRE.py
uv run --with . examples/3_Dynamics/3.3_MACE_NVE_cueq.py
uv run --with . examples/4_High_level_api/4.1_high_level_api.py
uv run --with . examples/scripts/1_introduction.py
uv run --with . examples/scripts/2_structural_optimization.py
```
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