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Feat: add natom upper limit for binary search #268

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Merged
merged 1 commit into from
May 10, 2025
Merged

Feat: add natom upper limit for binary search #268

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1 change: 1 addition & 0 deletions lambench/tasks/calculator/calculator_tasks.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -12,6 +12,7 @@ inference_efficiency:
test_data: /bohr/lambench-efficiency-rg7a/v3/efficiency
calculator_params:
warmup_ratio: 0.1
natoms_upper_limit: 850
torsionnet:
test_data: /bohr/lambench-torsionnet-e4sc/v2/torsionnet500_wB97m
calculator_params: null
9 changes: 6 additions & 3 deletions lambench/tasks/calculator/inference_efficiency/inference_efficiency.py
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Expand Up @@ -16,7 +16,7 @@


def run_inference(
model: ASEModel, test_data: Path, warmup_ratio: float
model: ASEModel, test_data: Path, warmup_ratio: float, natoms_upper_limit: int
) -> dict[str, dict[str, float]]:
"""
Inference for all trajectories, return average time and success rate for each system.
Expand All @@ -26,7 +26,9 @@ def run_inference(
for traj in trajs:
system_name = traj.name
try:
system_result = run_one_inference(model, traj, warmup_ratio)
system_result = run_one_inference(
model, traj, warmup_ratio, natoms_upper_limit
)
average_time = system_result["average_time"]
std_time = system_result["std_time"]
success_rate = system_result["success_rate"]
Expand All @@ -52,6 +54,7 @@ def run_one_inference(
model: ASEModel,
test_traj: Path,
warmup_ratio: float,
natoms_upper_limit: int,
) -> dict[str, float]:
"""
Infer for one trajectory, return averaged time and success rate, starting timing at warmup_ratio.
Expand All @@ -65,7 +68,7 @@ def run_one_inference(
efficiency = []
for i, atoms in enumerate(test_atoms):
# find maximum allowed natoms
max_natoms = binary_search_max_natoms(model, atoms)
max_natoms = binary_search_max_natoms(model, atoms, natoms_upper_limit)
# on-the-fly expand atoms
scaling_factor = np.int32(np.floor(max_natoms / len(atoms)))
while 1 in find_even_factors(scaling_factor) and scaling_factor > 1:
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