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loosen numpy dependency #321

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Merged
merged 4 commits into from
Oct 29, 2025
Merged

loosen numpy dependency #321

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63a4fd6
loosen numpy dependency
cw-tan Oct 29, 2025
7aebd22
test full matrix of python 3.12-3.13 and highest-lowest resolutions
cw-tan Oct 29, 2025
6c485d9
use numpy>2 for python 3.13 in CI
cw-tan Oct 29, 2025
145f40d
exclude orb and fairchem-legacy from CI with python 3.13
cw-tan Oct 29, 2025
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22 changes: 20 additions & 2 deletions .github/workflows/test.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -19,6 +19,8 @@ jobs:
os: [ubuntu-latest, macos-14]
version:
- { python: '3.12', resolution: highest }
- { python: '3.12', resolution: lowest-direct }
- { python: '3.13', resolution: highest }
- { python: '3.13', resolution: lowest-direct }
runs-on: ${{ matrix.os }}

Expand All @@ -37,7 +39,12 @@ jobs:
- name: Install torch_sim
run: |
uv pip install "torch>2" --index-url https://download.pytorch.org/whl/cpu --system
uv pip install -e ".[test]" --resolution=${{ matrix.version.resolution }} --system
# always use numpy>=2 with Python 3.13
if [ "${{ matrix.version.python }}" = "3.13" ]; then
uv pip install -e ".[test]" "numpy>=2" --resolution=${{ matrix.version.resolution }} --system
else
uv pip install -e ".[test]" --resolution=${{ matrix.version.resolution }} --system
fi

- name: Run core tests
run: |
Expand All @@ -56,6 +63,8 @@ jobs:
os: [ubuntu-latest, macos-14]
version:
- { python: '3.12', resolution: highest }
- { python: '3.12', resolution: lowest-direct }
- { python: '3.13', resolution: highest }
- { python: '3.13', resolution: lowest-direct }
model:
- { name: fairchem, test_path: "tests/models/test_fairchem.py" }
Expand All @@ -72,8 +81,12 @@ jobs:
exclude:
- version: { python: '3.13', resolution: lowest-direct }
model: { name: orb, test_path: "tests/models/test_orb.py" }
- version: { python: '3.13', resolution: highest }
model: { name: orb, test_path: "tests/models/test_orb.py" }
- version: { python: '3.13', resolution: lowest-direct }
model: { name: fairchem-legacy, test_path: "tests/models/test_fairchem_legacy.py" }
- version: { python: '3.13', resolution: highest }
model: { name: fairchem-legacy, test_path: "tests/models/test_fairchem_legacy.py" }
runs-on: ${{ matrix.os }}

steps:
Expand Down Expand Up @@ -116,7 +129,12 @@ jobs:
- name: Install torch_sim with model dependencies
if: ${{ matrix.model.name != 'fairchem-legacy' }}
run: |
uv pip install -e ".[test,${{ matrix.model.name }}]" --resolution=${{ matrix.version.resolution }} --system
# always use numpy>=2 with Python 3.13
if [ "${{ matrix.version.python }}" = "3.13" ]; then
uv pip install -e ".[test,${{ matrix.model.name }}]" "numpy>=2" --resolution=${{ matrix.version.resolution }} --system
else
uv pip install -e ".[test,${{ matrix.model.name }}]" --resolution=${{ matrix.version.resolution }} --system
fi

- name: Run ${{ matrix.model.test_path }} tests
if: ${{ !contains(matrix.model.name, 'fairchem') || github.event.pull_request.head.repo.fork == false }}
Expand Down
2 changes: 1 addition & 1 deletion pyproject.toml
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Expand Up @@ -28,7 +28,7 @@ classifiers = [
requires-python = ">=3.12"
dependencies = [
"h5py>=3.12.1",
"numpy>=2",
"numpy>=1.26,<3",
"tables>=3.10.2",
"torch>=2",
"tqdm>=4.67",
Expand Down