feat: add geomeTRIC optimizer backend#133
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karmachoi merged 9 commits intoMay 25, 2026
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- Add geomeTRIC engine for state-specific optimization and MECI objectives - Wire lib=geometric through optimizer dispatch and input validation - Add dependency metadata and focused regression tests
- Add GeometricMECPOpt wrapper around the existing OpenQP MECP objective - Wire lib=geometric for runtype=mecp - Extend validation and dispatch regression tests
- Add geomeTRIC reference examples for minimum optimization, MECI, and MECP - Include reference JSONs verified through openqp --run_tests - Extend regression coverage to require geomeTRIC examples and references
- Add GeometricTSOpt using geomeTRIC transition mode - Wire lib=geometric for runtype=ts and validate it - Add HCN TS geomeTRIC example with reference JSON
- Add GeometricIRCOpt wrapper around state-specific gradients - Wire runtype=irc through runner, optimizer dispatch, and input validation - Add HCN geomeTRIC IRC example/reference and regression coverage
This was referenced May 25, 2026
Closed
- Add constraints_file, enforce, and conmethod options under [geometric] - Resolve constraint files relative to the OpenQP input file - Add constrained HCN geomeTRIC example/reference coverage
Closed
- Use an initial Hessian for geomeTRIC TS searches by default - Run full input validation for IRC optimize settings - Add regression tests for TS Hessian and full IRC validation - Refresh TS example references for Hessian-backed TS runs
karmachoi
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May 25, 2026
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Codex re-review after latest fixes:
No blocking issues found.
Focused local check run by Codex:
PYTHONDONTWRITEBYTECODE=1 python -m unittest tests/test_geometric_optimizer.pyResult: 15 tests OK.
Notes:
- The earlier TS Hessian and full IRC input-validation findings were addressed in commit
03e73fa. - OpenTrustRegion/LINALG build-system items are out of scope for this PR and were handled separately by PR #134.
This was referenced May 25, 2026
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Summary
lib=geometricoptimizer backend using geomeTRIC's custom-engine interface.[geometric]input defaults, including IRC direction handling (forward/backward, withreversenormalized tobackward).[geometric] constraints_file,enforce, andconmethod.Scope
This PR is intentionally limited to geomeTRIC optimizer integration and examples.
Advanced guess-mode work is separate. OpenTrustRegion / BLAS / LAPACK build-system configuration, including early rejection of
LINALG_LIB=none, was handled separately by PR #134 and has been merged into the base history used by this branch.Test Plan
python3 -m unittest tests/test_geometric_optimizer.py -vpython3 -m py_compile pyoqp/oqp/library/libgeometric.py pyoqp/oqp/library/libscipy.py pyoqp/oqp/library/runfunc.py pyoqp/oqp/molecule/oqpdata.py pyoqp/oqp/utils/input_checker.pyopenqp --run_tests examples/OPT/H2O_RHF-DFT_OPTIMIZE_GEOMETRIC.inp --nompiopenqp --run_tests examples/OPT/HCN_RHF-DFT_CONSTRAINED_GEOMETRIC.inp --nompiopenqp --run_tests examples/OPT/C2H4_BHHLYP-MRSFTDDFT_MECI_GEOMETRIC.inp --nompiopenqp --run_tests examples/OPT/C2H4_BHHLYP-MRSFTDDFT_MECP_GEOMETRIC.inp --nompiopenqp --run_tests examples/OPT/HCN_RHF-DFT_TS_GEOMETRIC.inp --nompiopenqp --run_tests examples/OPT/HCN_BHHLYP-MRSFTDDFT_TS_GEOMETRIC.inp --nompiopenqp --run_tests examples/OPT/HCN_RHF-DFT_IRC_GEOMETRIC.inp --nompi