diff --git a/benchmarking/synthetic_benchmark.py b/benchmarking/synthetic_benchmark.py index 1c94d3f..b50a2d9 100644 --- a/benchmarking/synthetic_benchmark.py +++ b/benchmarking/synthetic_benchmark.py @@ -12,7 +12,7 @@ def generate_test_data(num_frames, num_atoms): def benchmark(function, positions, iterations=3): - index = function(positions) # Warm-up + index = function(generate_test_data(10, 10)) # Warm-up times = [] for _ in range(iterations): start_time = time.time() @@ -27,7 +27,7 @@ def main(): num_atoms = 1103 print(in_gb(num_frames, num_atoms)) positions = generate_test_data(num_frames, num_atoms) - iterations = 1 + iterations = 3 mean_time, std_time, index = benchmark(per_trj.calculate, positions, iterations=iterations) print(f"Mean time of {iterations} runs: {mean_time:.6f} s ± {std_time:.6f} s") diff --git a/tests/test_example/test_cli.py b/tests/test_example/test_cli.py index 8875a84..3dca34f 100644 --- a/tests/test_example/test_cli.py +++ b/tests/test_example/test_cli.py @@ -61,5 +61,5 @@ def test_none_flag_multi(): app, ["tests/test_example/459_01.lammpstrj", "tests/test_example/459_02.lammpstrj"] ) assert result.exit_code == 0 - assert "0.0259238" in result.stdout + assert "0.025923" in result.stdout assert "0.026426" in result.stdout