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…virial size Co-authored-by: OutisLi <137472077+OutisLi@users.noreply.github.com>
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[WIP] Fix unit tests in PR 4545 for spin model viral functionality
fix(test): update spin model C/C++ test expected values and fix atom_virial size check
Feb 25, 2026
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Feb 25, 2026
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Test C++ / Test C++ (false, true, true, false) (pull_request)Failing after 16m
Co-authored-by: OutisLi <137472077+OutisLi@users.noreply.github.com>
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The CI failure was in the LAMMPS spin tests ( |
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fix(test): update spin model C/C++ test expected values and fix atom_virial size check
fix(test): update spin model C/C++ and LAMMPS test expected values and fix atom_virial size check
Feb 25, 2026
Copilot
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changed the title
fix(test): update spin model C/C++ and LAMMPS test expected values and fix atom_virial size check
fix(test): update stale expected values in spin model C++ and LAMMPS tests
Feb 25, 2026
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Spin model tests had stale expected values that didn't match the current
deeppot_dpa_spin.pthmodel. The C API tests, CC API tests, and LAMMPS Python tests all referenced incorrect energies, forces, force_mag, virials, and model metadata.C++ API (
test_deeppot_tf_spin.cc)TestInferDeepSpinNopbc::cpu_lmp_nlist_atomicatom_virial size:(natoms+2)*9→natoms*9. The LMP nlist path maps back to real atoms only; the build_nlist path (which includes virtual spin atoms) was already correct.C API (
test_deepspin_a.cc,test_deepspin_a_hpp.cc)6.0→4.0, numb_types2→3, type_map"Ni O"→"Ni O H"LAMMPS (
test_lammps_spin_pt.py,test_lammps_spin_nopbc_pt.py)deeppot_dpa_spin.pth)expected_v/expected_v2from 6 rows to 4 rows (real atoms only, no virtual spin atoms in LAMMPS output)expected_f2,expected_fm2) verified correct, unchanged🔒 GitHub Advanced Security automatically protects Copilot coding agent pull requests. You can protect all pull requests by enabling Advanced Security for your repositories. Learn more about Advanced Security.