Add systematic saddle-point search workflow - #26
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August 2, 2026 06:38
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Summary
GNEBimplementation with geodesic tangents/distances, climbing/falling/stationary images, VP and stereographic LBFGS-Atlas solvers, and optional GPU execution through the existing backend mechanismNEBimplementation and all existing method signatures/default behaviorOutput and units
energy.txtfollows the legacy NEB table convention and stores absolute energies in joulesdistance.txtstores dimensionless geodesic segment distancestransitions_energy.txtincludes absolute joules plus relative joules/meV(E - E_min) / meVby default and label the axisEnergy (meV), matching the current NEB documentation exampleattempts.txtwithout candidate folders; only accepted transitions produce OVF/image foldersValidation
test/transition/test_transition.jl: CPU/CUDA Hessian 18/18, CPU/CUDA MMF/GNEB 38/38, automatic transition 17/17, plotting/axis units 5/5test/transition/test_solvers.jl: CPU/CUDA solver and Spirit formula tests passtest/test_neb.jl: 22/22 pass;src/neb/has no diffdisk_llg.txtwarning)Pkg.test()advances through the legacy suites but is blocked in the existingtest/eigen/test_cubic.jlEnzyme dynamic-matrix compilation on Windows/Julia 1.12; the stack does not enter the transition codeReferences