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Ensures that lambda_energy and lambda_grad are correctly passed to parquet files when checkpointing is turned off (base runner)
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src/somd2/runner/_runner.py

Lines changed: 9 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -656,9 +656,16 @@ def generate_lam_vals(lambda_base, increment=0.001):
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# Get the simulation speed.
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speed = dynamics.time_speed()
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# Checkpoint.
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self._checkpoint(system, index, 0, speed, is_final_block=True)
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self._checkpoint(
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system,
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index,
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0,
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speed,
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is_final_block=True,
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lambda_grad=lambda_grad,
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lambda_energy=lambda_energy,
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)
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_logger.success(
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f"{_lam_sym} = {lambda_value:.5f} complete, speed = {speed:.2f} ns day-1"

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