ALCHEMI-Toolkit wrapper for Orb

[vsimkus]

Summary

• Adds OrbWrapper, a nvalchemi-toolkit integration that lets Orb models plug into nvalchemi dynamics engines (FIRE, MD, etc.) and pipeline composition (e.g. Orb + DFT-D3; conservative-models only)
• Adds README examples

Known issue

Stress tensors from non-equivariant models may be asymmetric due to a non-symmetrized displacement in nvalchemi.models._utils.prepare_strain(). This bug is captured by the failing tests. This is an upstream nvalchemi bug - we should wait for the fix to land there before merging this PR.

[vsimkus]

• ALCHEMI-Toolkit wrapper for Orb #167 👈 (View in Graphite)
• Fix DirectRegressor compilation + other internal changes #166
• main

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Diff	Package	Supply Chain Security	Vulnerability	Quality	Maintenance	License
	pypi/​nvalchemi-toolkit@​0.1.0

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Warn		Obfuscated code: pypi loguru is 90.0% likely obfuscated Confidence: 0.90 Location: Package overview From: ? → pypi/nvalchemi-toolkit@0.1.0 → pypi/loguru@0.7.3 ℹ Read more on: This package | This alert | What is obfuscated code? Next steps: Take a moment to review the security alert above. Review the linked package source code to understand the potential risk. Ensure the package is not malicious before proceeding. If you're unsure how to proceed, reach out to your security team or ask the Socket team for help at support@socket.dev. Suggestion: Packages should not obfuscate their code. Consider not using packages with obfuscated code. Mark the package as acceptable risk. To ignore this alert only in this pull request, reply with the comment @SocketSecurity ignore pypi/loguru@0.7.3. You can also ignore all packages with @SocketSecurity ignore-all. To ignore an alert for all future pull requests, use Socket's Dashboard to change the triage state of this alert.

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[benrhodes26]

LGTM 🌿

[timduignan]

I think I've found an issue, opening a PR internally for review/discussion so can we hold of on merging until thats resolved thanks.

[timduignan]

Ok nevermind I think the problem was elsewhere sorry.