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test(ipi): check socket energy force and virial parity - #6055
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Included review availability: This review used your included allowance. Your plan provides up to 8 included reviews per hour; 3 remain after this review. 📝 WalkthroughWalkthroughThe changes conditionally forward optional ChangesScripted model compatibility
i-PI protocol handling
Priority: ➖ Normal Estimated code review effort: 3 (Moderate) | ~30 minutes Change: Bug fix Sequence Diagram(s)sequenceDiagram
participant NumericParityTest
participant dp_ipi
participant PyTorchInference
NumericParityTest->>PyTorchInference: Compute reference energy, force, and virial
NumericParityTest->>dp_ipi: Send STATUS, POSDATA, and GETFORCE
dp_ipi->>PyTorchInference: Evaluate each frame
PyTorchInference-->>dp_ipi: Return energy, force, and virial
dp_ipi-->>NumericParityTest: Return socket results
NumericParityTest->>dp_ipi: Send EXIT
Suggested reviewers: Merge Risk: ⚪ Minimal · up to No change-specific issue identified here blocks merging after normal checks. The reported documentation build still needs its separate repair and rerun. 🚥 Pre-merge checks | ✅ 4 | ❌ 1❌ Failed checks (1 warning)
✅ Passed checks (4 passed)
Full details: Docstring CoverageExplanation Docstring coverage is 27.03% which is insufficient. The required threshold is 80.00%. Docstring coverage is scoped to functions touched by this diff. Analyzed 37 functions across 14 files. (1 skipped: 1 unsupported.) ✨ Finishing Touches 💡 1🧪 Generate unit tests (beta)
🛠️ Fix failing CI checks 💡
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Reviewed exact head fd3c1da after the prerequisite reviews of #6052 and #6053. No blocking findings in the incremental numerical regression/documentation commit.
Confirmed the protocol prerequisite is the exact #6053 commit and all three charge-spin files are blob-identical to #6052, then concentrated on the two-file final commit. The wire packing matches the driver's transposed cell/virial layout; energy and virial divide by Hartree, and forces multiply by Bohr/Hartree. Atom names and direct-API types follow the same permutation, while the driver must undo its internal type sorting. The repeated frames exercise a lattice-image shift and changed triclinic cell on the same connection. Both socket transports, READY/HAVEDATA transitions, response atom count, payload consumption, EXIT status, and process/socket cleanup are covered. The existing C++ workflow collects source/ipi/tests with pytest, so the new function is discoverable in the PyTorch-enabled job.
Independent focused check: extracted the exact-head receive helper and passed four fragmented-read cases, zero-length payload, and premature EOF. I did not execute the model/driver parity test or rebuild native libraries in this review environment; the author's four passing socket/permutation combinations remain reported evidence. Exact-head pre-commit passes, ReadTheDocs fails, and seven GitHub Actions workflows report action_required. No CI approval or workflow execution was performed.
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Reviewed delta fd3c1da → 07a8709 after the prerequisite delta reviews. No additional finding in the stack-specific delta.
Only test_wrapper.py and test_driver_protocol_validation.py changed, blob-identical to reviewed #6052/#6053 respectively. Numerical parity tests and documentation are unchanged. The wrapper delta covers legacy omission and exact tensor forwarding in three modes; the timeout path was independently exercised with real early-exit/running subprocesses.
The existing truncated-INIT issue also applies here because driver.cc and sockets.c are blob-identical to #6053: #6053 (review). Fix it once in that prerequisite and propagate it into the stack.
Model inference and numerical parity were not rerun. Exact-head pre-commit passes, RTD fails, and seven Actions workflows remain action_required.
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The complete-read repair from #6053 is now included here at 00fdfb1, preserving this PR's existing numerical-parity tests and commit history. The socket source and regression changes match #6053. Fresh validation passed the native socket test, all nine protocol/validation cases and all four Unix/TCP energy-force-virial parity cases, with no skips. Ruff checks pass. No unit conversions or numerical tolerances were changed. The full hosted TensorFlow/PyTorch matrix remains a separate check. Documentation follow-up: the final head is |
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- 🪄 Fix CodeRabbit comments on this PR
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Inline comments:
Review comments at @doc/third-party/ipi.md:
- Line 63: Update the truncated-INIT guarantee in the documentation to state
that the client rejects an incomplete field without promising that it consumes
or prints none of that field’s bytes. Preserve the surrounding description of
INIT handling.
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doc/third-party/ipi.mdsource/ipi/include/sockets.hsource/ipi/src/sockets.csource/ipi/src/sockets_internal.hsource/ipi/tests/test_driver_initialization.pysource/ipi/tests/test_sockets.c
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Reviewed delta 07a8709 → bbe4be4 after the shared #6053 repair. The inherited incomplete-read issue is resolved; no additional stack-specific finding.
All five changed socket source/header/test files are blob-identical to reviewed #6053 head1960f5b3; the shared native socket regression was independently compiled and passed. driver.cc and test_driver_numeric.py are byte-identical to this delta's base, preserving Unix/TCP cases, atom permutations, repeated frames, unit conversions and numerical tolerances. Final docs retain the parity instructions and accurately bound INIT length/partial-read behavior.
Model inference, verbose driver execution and numerical parity were not independently rerun. Author-reported13 Python cases are distinct from the focused native validation. Exact-head pre-commit/CodeRabbit pass, RTD fails, and seven Actions workflows remain action_required; hosted validation is not green. No source fixes, CI activation or merge actions were performed.
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Commit In the previous fork run, all four native CTest targets passed, then LAMMPS exited 143 on all three existing attempts. The subsequent i-PI phase was skipped, so that run did not validate the full 19-case suite. The overall failure gate, retry count and numerical tolerances remain unchanged. The earlier local 13-case receipt covers the protocol and PyTorch numerical tests, not the complete suite. I am preparing an isolated TensorFlow/PyTorch environment for the full run; the updated upstream workflows currently require approval. The new-head Read the Docs build 35031572 also fails during installation of |
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Summary
Add end-to-end i-PI numerical parity tests against the direct PyTorch inference API: Unix/TCP sockets, atom-order permutations, periodic images and changing triclinic cells. Check wire energy, forces and virial with independent CODATA conversions, within the driver's existing rounded-constant precision. Document wire units and atom ordering.
The test uses the repository's existing public model, bounded inference thread pools, and bounded socket/exit waits.
Dependencies
This branch includes #6053 (protocol framing/EXIT) and #6052 (legacy scripted-model inputs) as prerequisites. Please review those first; the final commit adds only the numerical regression and documentation.
Validation
Four socket/permutation combinations passed with three frames each (no skips), using the rebuilt #6053 driver and compatible combined Python source. The driver used the supported imported-C-library route with existing compatible PyTorch operators. All applicable native pre-commit hooks passed.
An initial run completed the numerical comparisons but one driver exceeded the exit timeout. Explicit thread-pool limits resolved that test resource issue. No numerical tolerance was relaxed. This is focused interoperability evidence; full official CI remains subject to fork-workflow approval.
Summary by CodeRabbit
Bug Fixes
EXITstops the driver cleanly.Documentation
Tests
CI follow-up (2026-10-07)
The exact-head Read the Docs build fails while installing
doc/requirements.txt, before Sphinx runs: the selected PyTorch headers require C++20, while the current target baseline selects C++17. The same build-standard mismatch appears on all five related contribution heads (#6051 through #6055). Existing issue #6048 and PR #6049 already address this compatibility problem; this PR leaves that repair in its independent upstream review. The Read the Docs check remains failed until that dependency is resolved and the build is rerun. The exact-head pre-commit.ci check passes; GitHub Actions still require maintainer approval.Review follow-up (2026-10-08)
The current head is
bbe4be4203d8800f931367888eb497994739dc9c. The complete-read repair from59426b7e27e0bdcb91b2765b1f203d0c16a74b7bis now included. Socket reads assemble the entire requested field, retry interrupted reads and reject premature EOF. A failed read may have consumed bytes from the socket, and verbose mode may already have printed earlier complete INIT chunks; the incomplete chunk is not printed. Explicit EXIT remains the clean shutdown request.The native socket regression covers fragmented reads, interruption, partial EOF, invalid lengths and error returns. The verbose truncated-INIT regression verifies that the incomplete chunk is not printed. The protocol documentation and the INIT fixture description now state this contract.
Fresh local validation passes the native CTest socket target, all nine driver protocol/validation cases and all four Unix/TCP energy-force-virial parity cases, with no skips in those 13 Python cases. Ruff check and format checks pass across the repository. The two PR updates carry identical source/test fixes; no numerical tolerances were changed.
The local PyTorch runtime does not include TensorFlow, which the six existing calculator cases import. Those cases remain assigned to the full hosted TensorFlow/PyTorch workflow; the local 13-case result is not a substitute for that workflow. Updated official workflow results and any maintainer-approval requirement remain separate gates.
INIT has no additional application-level payload cap beyond its signed 32-bit protocol length limit. The final documentation-only commits clarify this bound and partial-read behavior; source and tests are unchanged from the validated follow-up.