Significantly consolidate scripts to speed up testing.#385
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curtischong
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Dec 20, 2025
| - **Issues**: Report problems at the TorchSim GitHub repository | ||
| - **Questions**: Check existing issues or open a new discussion | ||
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| ## Differences from Original Examples |
curtischong
reviewed
Dec 20, 2025
| - Dynamic autobatching for memory optimization | ||
| - Mixed system sizes in single batch | ||
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| ## Tips for Best Performance |
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maybe we should rewrite this to reflect actual best tips. (although I can see this changing over time when we add more sophisticated autobatching)
curtischong
reviewed
Dec 20, 2025
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| # Method 2: N^2 neighbor list (simple but slower) | ||
| print("\nCalculating neighbor lists with N^2 method...") | ||
| mapping_n2, mapping_system_n2, shifts_idx_n2 = torch_nl_n2( |
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not sure if we want to update this or not to a newer neighbor list
curtischong
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Dec 20, 2025
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I think this is fine. I'm going to put this here to note down what was removed
• They consolidated the examples into 6 new top-level scripts but deleted 36 files. Several capabilities are now gone with no equivalent in the new scripts:
- Missing models/examples: examples/scripts/1_Introduction/1.3_fairchem.py (FairChem batching) and examples/scripts/2_Structural_optimization/2.2_Soft_Sphere_FIRE.py (soft-sphere potential) never reappear.
- Dynamics gaps: hybrid swap MC (3_Dynamics/3.10_Hybrid_swap_mc.py), MACE NVE with cueq (3_Dynamics/3.3_MACE_NVE_cueq.py), non-PBC NVE (3.13_MACE_NVE_non_pbc.py), NVT staggered stress
(3.9_MACE_NVT_staggered_stress.py), Nose-Hoover temperature profile (3.6_MACE_NVT_Nose_Hoover_temp_profile.py), both Lennard-Jones and MACE NPT Langevin (3.11 and 3.12), and LJ NPT Nose-Hoover (3.7) are all
removed and not represented in examples/scripts/3_dynamics.py. - Workflows: the a2c silicon workflow (5_Workflow/5.1_a2c_silicon_batched.py) and the WBM-specific in-flight workflow (5_Workflow/5.2_In_Flight_WBM.py) are gone; the new examples/scripts/5_workflow.py only
covers autobatching + elastic constants. - Phonons: quasi-harmonic and conductivity examples (6_Phonons/6.2_QuasiHarmonic_MACE.py, 6_Phonons/6.3_Conductivity_MACE.py) are deleted and not replaced in examples/scripts/6_phonons.py (which only does DOS/
band structure). - Misc/analysis tools: soft-sphere autograd (7_Others/7.1_Soft_sphere_autograd.py), stress autograd (7.2), ASE vs VV FIRE comparison (7.6), and heat flux/thermal conductivity (7.7) are gone. examples/
scripts/7_others.py now only covers neighbor lists and VACF. - The README now claims “The original examples … remain available,” but the patch deletes them.
If those use cases are still needed, they were dropped rather than moved to the consolidated scripts.
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Fixed linting issues and lgtm. |
CompRhys
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