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Fix tests for the case when CUDA is available on the system #161

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Jan 29, 2025
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Fix tests for the case when CUDA is available on the system #161

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12 changes: 9 additions & 3 deletions tests/metatensor/test_workflow_metatensor.py
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Original file line number Diff line number Diff line change
Expand Up @@ -94,7 +94,9 @@ def system(self, device=None, dtype=None):
properties=mts_torch.Labels.range("distance", 1),
)

return system.to(device=device), neighbors.to(device=device)
return system.to(device=device, dtype=dtype), neighbors.to(
device=device, dtype=dtype
)

def check_operation(self, calculator, device, dtype):
"""Make sure computation runs and returns a metatensor.TensorMap."""
Expand All @@ -107,12 +109,16 @@ def check_operation(self, calculator, device, dtype):

def test_operation_as_python(self, CalculatorClass, params, device, dtype):
"""Run `check_operation` as a normal python script"""
calculator = CalculatorClass(**params)
params["potential"].device = device
params["potential"].dtype = dtype
calculator = CalculatorClass(**params, device=device, dtype=dtype)
self.check_operation(calculator=calculator, device=device, dtype=dtype)

def test_operation_as_torch_script(self, CalculatorClass, params, device, dtype):
"""Run `check_operation` as a compiled torch script module."""
calculator = CalculatorClass(**params)
params["potential"].device = device
params["potential"].dtype = dtype
calculator = CalculatorClass(**params, device=device, dtype=dtype)
scripted = torch.jit.script(calculator)
self.check_operation(calculator=scripted, device=device, dtype=dtype)

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