From d3454eb67e8ea00c61dd022d5aed9e21243966f2 Mon Sep 17 00:00:00 2001 From: Matthew Date: Mon, 1 Sep 2025 10:54:14 +0100 Subject: [PATCH] Ensures that lambda_energy and lambda_grad are correctly passed to parquet files when checkpointing is turned off (base runner) --- src/somd2/runner/_runner.py | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/src/somd2/runner/_runner.py b/src/somd2/runner/_runner.py index 902e5a8d..bbad57cb 100644 --- a/src/somd2/runner/_runner.py +++ b/src/somd2/runner/_runner.py @@ -656,9 +656,16 @@ def generate_lam_vals(lambda_base, increment=0.001): # Get the simulation speed. speed = dynamics.time_speed() - # Checkpoint. - self._checkpoint(system, index, 0, speed, is_final_block=True) + self._checkpoint( + system, + index, + 0, + speed, + is_final_block=True, + lambda_grad=lambda_grad, + lambda_energy=lambda_energy, + ) _logger.success( f"{_lam_sym} = {lambda_value:.5f} complete, speed = {speed:.2f} ns day-1"