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Make sure warnings are treated as errors in CI #149

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Merged
HaoZeke merged 1 commit into from
Feb 2, 2026
Merged

Make sure warnings are treated as errors in CI #149

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5 changes: 5 additions & 0 deletions python/metatomic_torch/metatomic/torch/ase_calculator.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1401,6 +1401,10 @@ def _get_group_operations(
"`pip install spglib` or `conda install -c conda-forge spglib`"
) from e

if not (atoms.pbc.all()):
# No periodic boundary conditions: no symmetry
return [], []

# Lattice with column vectors a1,a2,a3 (spglib expects (cell, frac, Z))
A = atoms.cell.array.T # (3,3)
frac = atoms.get_scaled_positions() # (N,3) in [0,1)
Expand All @@ -1411,6 +1415,7 @@ def _get_group_operations(
(atoms.cell.array, frac, numbers),
symprec=symprec,
angle_tolerance=angle_tolerance,
_throw=True,
)

if data is None:
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6 changes: 6 additions & 0 deletions python/metatomic_torch/pyproject.toml
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Expand Up @@ -56,3 +56,9 @@ namespaces = true
[tool.pytest.ini_options]
python_files = ["*.py"]
testpaths = ["tests"]
filterwarnings = [
"error",
"ignore:`torch.jit.script` is deprecated. Please switch to `torch.compile` or `torch.export`:DeprecationWarning",
"ignore:`torch.jit.save` is deprecated. Please switch to `torch.export`:DeprecationWarning",
"ignore:`torch.jit.load` is deprecated. Please switch to `torch.export`:DeprecationWarning",
]
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