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Update newtonnet version to 2.0.1 #3054

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Update newtonnet version to 2.0.1 #3054

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747acf2
Update newtonnet version to 2.0.1
Andrew-S-Rosen Dec 11, 2025
1177491
Add torch to requirements-newtonnet.txt
Andrew-S-Rosen Dec 11, 2025
ff9e8f0
Update requirements-newtonnet.txt
Andrew-S-Rosen Dec 11, 2025
632ee9d
Merge branch 'main' into Andrew-S-Rosen-patch-20
Andrew-S-Rosen Dec 11, 2025
a7cefa5
Update pip install command to include no-build-isolation
Andrew-S-Rosen Dec 12, 2025
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2 changes: 1 addition & 1 deletion .github/workflows/tests.yaml
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Expand Up @@ -329,7 +329,7 @@ jobs:
- name: Install pip packages
run: |
pip install uv
uv pip install --system -r tests/requirements.txt -r tests/requirements-sevenn.txt -r tests/requirements-orb.txt -r tests/requirements-newtonnet.txt -r tests/requirements-sella.txt -r tests/requirements-phonons.txt "quacc[dev] @ ."
uv pip install --system --no-build-isolation -r tests/requirements.txt -r tests/requirements-sevenn.txt -r tests/requirements-orb.txt -r tests/requirements-newtonnet.txt -r tests/requirements-sella.txt -r tests/requirements-phonons.txt "quacc[dev] @ ."

- name: Set coverage core
run: |
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2 changes: 1 addition & 1 deletion tests/requirements-newtonnet.txt
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@@ -1,4 +1,4 @@
newtonnet==1.1.1
geodesic-interpolate @ git+https://github.com/virtualzx-nad/geodesic-interpolate.git
newtonnet==2.0.1
sella==2.3.5
numpy==1.26.4
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