Add Al example for symplectic integrator#44
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Self-contained example showing data preparation, model training, and NVE dynamics with both plain FlashMD and the symplectic integrator via i-PI. Includes a test that runs the example end-to-end with EMT and tiny models. Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
- Use metatrain from git main until experimental.flashmd_symplectic is released on PyPI (TODO: pin to a release once available) - Update ipi import: ipi.utils.scripting → ipi.scripting - Add ipi, tqdm, pyyaml to test deps - Suppress known deprecation/resource warnings in pytest config Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
- Save mlip.pt with upet.save_upet() instead of the private _model.save() call, which produced a raw TorchScript file that metatomic's load_atomistic_model() cannot read - Disable energy rescaling (rescale_energy=False) to avoid a NaN crash when the model is undertrained and predicts energy gains exceeding the kinetic energy - Reduce default epoch count from 100 to 25 and step counts to values that complete quickly on CPU - Update simulation-template.xml and test string replacements to match the new CPU-only, mlip.pt-based setup Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
The pinned metatrain version always includes experimental.flashmd_symplectic, so the conditional dead code never ran. Drop the flag, the fallback code path, and the now-unused find_all_architectures import. Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
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Summary
Adds a self-contained Al example demonstrating the full workflow for the symplectic integrator introduced in #43:
Also includes
tests/test_example_al.py, which runs the example end-to-end in CI using EMT and tiny models.This PR should be merged after #43.