Fix memory scaling in `determine_max_batch_size` #212

t-reents · 2025-07-04T14:06:23Z

The current version results in an infinite loop when scale_factor < 1.5 due to the rounding.

This is fixed by increasing the batch size by at least +1.

Summary by CodeRabbit

Refactor
- Improved batch size scaling logic to ensure consistent increases and prevent potential infinite loops or stagnation.
- Updated the default scaling factor for batch size determination to provide more efficient batch size progression.
Bug Fixes
- Added tests to verify batch size calculation avoids infinite loops with small scaling factors.
Chores
- Updated dependency specifications by removing optional features from package declarations in example scripts.

The current version results in an infinite loop when `scale_factor < 1.5` due to the rounding. This is fixed by increasing the batch size by at least `+1`.

coderabbitai · 2025-07-04T14:06:29Z

Walkthrough

The determine_max_batch_size function in torch_sim/autobatching.py was updated to use a default scale_factor of 1.6 instead of 1.3. The logic for generating the next batch size now ensures that each increment is at least one, preventing stagnation due to rounding. Two example scripts had their pymatviz dependency simplified by removing the optional export-figs feature. A new test was added to verify that determine_max_batch_size does not enter infinite loops with small scale factors.

Changes

File(s)	Change Summary
torch_sim/autobatching.py	Updated default `scale_factor` in `determine_max_batch_size` and improved batch size increment logic.
examples/scripts/6_Phonons/6.1_Phonons_MACE.py	Removed optional `export-figs` from `pymatviz` dependency specification in header comment.
examples/scripts/6_Phonons/6.2_QuasiHarmonic_MACE.py	Removed optional `export-figs` from `pymatviz` dependency specification in header comment.
tests/test_autobatching.py	Added parameterized test to ensure no infinite loop occurs in `determine_max_batch_size` with small scale factors.

Poem

A batch of numbers, now grown with care,
No more stuck in loops, always going somewhere.
From one point three to one point six we leap,
Each batch steps forward, never falling asleep.
Rabbits rejoice—progress is neat! 🐇✨

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📥 Commits

Reviewing files that changed from the base of the PR and between 6261933 and 2da557e.

📒 Files selected for processing (3)

examples/scripts/6_Phonons/6.1_Phonons_MACE.py (1 hunks)
examples/scripts/6_Phonons/6.2_QuasiHarmonic_MACE.py (1 hunks)
tests/test_autobatching.py (1 hunks)

✅ Files skipped from review due to trivial changes (2)

examples/scripts/6_Phonons/6.2_QuasiHarmonic_MACE.py
examples/scripts/6_Phonons/6.1_Phonons_MACE.py

🧰 Additional context used

🧬 Code Graph Analysis (1)

tests/test_autobatching.py (2)

tests/conftest.py (2)

si_sim_state (142-144)

lj_model (34-45)

torch_sim/autobatching.py (1)

determine_max_batch_size (250-307)

⏰ Context from checks skipped due to timeout of 90000ms (40)

GitHub Check: test-examples (examples/scripts/5_Workflow/5.1_a2c_silicon_batched.py)
GitHub Check: test-examples (examples/scripts/2_Structural_optimization/2.3_MACE_Gradient_Descent.py)
GitHub Check: test-examples (examples/scripts/2_Structural_optimization/2.7_MACE_FrechetCellFilter_FIRE.py)
GitHub Check: test-examples (examples/scripts/2_Structural_optimization/2.6_MACE_UnitCellFilter_FIRE.py)
GitHub Check: test-examples (examples/scripts/2_Structural_optimization/2.5_MACE_UnitCellFilter_Gradient_Descen...
GitHub Check: test-examples (examples/scripts/1_Introduction/1.2_MACE.py)
GitHub Check: test-examples (examples/scripts/7_Others/7.6_Compare_ASE_to_VV_FIRE.py)
GitHub Check: test-examples (examples/scripts/4_High_level_api/4.1_high_level_api.py)
GitHub Check: test-examples (examples/scripts/4_High_level_api/4.2_auto_batching_api.py)
GitHub Check: test-examples (examples/scripts/1_Introduction/1.3_Fairchem.py)
GitHub Check: test-examples (examples/scripts/3_Dynamics/3.13_MACE_NVE_non_pbc.py)
GitHub Check: test-examples (examples/scripts/3_Dynamics/3.5_MACE_NVT_Nose_Hoover.py)
GitHub Check: test-examples (examples/scripts/3_Dynamics/3.6_MACE_NVT_Nose_Hoover_temp_profile.py)
GitHub Check: test-examples (examples/scripts/3_Dynamics/3.4_MACE_NVT_Langevin.py)
GitHub Check: test-examples (examples/scripts/3_Dynamics/3.8_MACE_NPT_Nose_Hoover.py)
GitHub Check: test-examples (examples/scripts/6_Phonons/6.2_QuasiHarmonic_MACE.py)
GitHub Check: test-examples (examples/tutorials/hybrid_swap_tutorial.py)
GitHub Check: test-examples (examples/scripts/7_Others/7.4_Velocity_AutoCorrelation.py)
GitHub Check: test-examples (examples/tutorials/autobatching_tutorial.py)
GitHub Check: test-examples (examples/tutorials/high_level_tutorial.py)
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GitHub Check: test-model (macos-14, 3.12, lowest-direct, sevenn, tests/models/test_sevennet.py)
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GitHub Check: test-model (ubuntu-latest, 3.12, lowest-direct, sevenn, tests/models/test_sevennet.py)
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GitHub Check: test-model (ubuntu-latest, 3.12, lowest-direct, mattersim, tests/models/test_mattersim.py)
GitHub Check: test-model (macos-14, 3.11, highest, fairchem, tests/models/test_fairchem.py)
GitHub Check: test-model (ubuntu-latest, 3.12, lowest-direct, mace, tests/test_elastic.py)
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GitHub Check: test-model (ubuntu-latest, 3.11, highest, mattersim, tests/models/test_mattersim.py)
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🔇 Additional comments (2)

tests/test_autobatching.py (2)

379-379: Good test coverage for edge cases.

The parametrization with scale factors 1.1 and 1.4 effectively tests the edge cases that would have caused infinite loops in the original implementation, directly addressing the PR objectives.

380-403: Excellent test implementation for preventing infinite loops.

The test effectively verifies the fix for the infinite loop issue by:

Using small scale factors that would have caused the original bug

Manually constructing the expected sequence using the same logic as the actual function

Verifying that the sequence is strictly increasing (key to preventing infinite loops)

Confirming the returned value matches expectations

The test logic correctly mirrors the actual function implementation and provides comprehensive coverage for the bug fix.

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… does regress to infinite loop * remove outdated pymatviz extras 'export-figs' in `6.1_Phonons_MACE.py` and `6.2_QuasiHarmonic_MACE.py`

janosh

thanks @t-reents for catching and fixing! 👍

janosh · 2025-07-04T15:12:22Z

CI failures due to plotly breaking change plotly/plotly.py#5253 (comment), workaround in c734c00

bmaranville · 2025-07-09T20:39:04Z

Fixes for pymatviz compatibility with plotly>=6.2.0 are in janosh/pymatviz#310

Fix memory scaling in determine_max_batch_size

6261933

The current version results in an infinite loop when `scale_factor < 1.5` due to the rounding. This is fixed by increasing the batch size by at least `+1`.

cla-bot bot added the cla-signed Contributor license agreement signed label Jul 4, 2025

add test_autobatching.py check to ensure determine_max_batch_size…

2da557e

… does regress to infinite loop * remove outdated pymatviz extras 'export-figs' in `6.1_Phonons_MACE.py` and `6.2_QuasiHarmonic_MACE.py`

janosh approved these changes Jul 4, 2025

View reviewed changes

pin plotly!=6.2.0

c734c00

janosh merged commit 2bb3bd5 into TorchSim:main Jul 4, 2025
89 of 90 checks passed

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Fix memory scaling in `determine_max_batch_size` #212

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Fix memory scaling in `determine_max_batch_size` #212

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