gproptim
    • eOn Saddle point finding on potential energy surfaces
    • rgpot Universal RPC potential interface
/

Tutorial

  • Tutorial: GP-Accelerated Saddle Point Search
  • Tutorial: Fortran Interop
  • MPI-Parallel Saddle Point Search

How-to

  • How to: Use the T-Process for Robust GP Regression
  • How to: Run GP-NEB with OIE Acquisition
  • How-to: Use the C API from Fortran

Guide

  • Installation
  • EESSI overlay vs. the default pixi environment
  • Usage
  • Performance Optimisation
  • RPC and Serialization

Reference

  • Contributing
    • Performance Development Guidelines
  • Changelog

Python API

  • API Reference
    • gpr_optim

C++ API

  • C++ API Reference
    • Global Namespace
      • namespace atmd
        • class atmd::AtomicDimer
      • namespace aux
        • struct aux::AtomSignature
        • struct aux::InverseDistanceCache
        • class aux::AuxiliaryFunctionality
        • class aux::Distance
        • class aux::Gradient
        • class aux::ProblemSetUp
      • namespace ceres
      • namespace dimer
        • class dimer::Dimer
      • namespace fmin
      • namespace funcmin
        • class funcmin::ADAM
        • class funcmin::Ceres
        • template class funcmin::GprCostFunction
        • class funcmin::SCG
      • namespace gpr
      • namespace gpr
      • namespace gpr
      • namespace gpr
      • namespace gpr
        • namespace gpr::coord
        • namespace gpr::field
        • namespace gpr::io
        • namespace gpr::laplace
        • namespace gpr::linalg
        • namespace gpr::neb
        • namespace gpr::optim
        • namespace gpr::potentials
        • namespace gpr::priors
        • namespace gpr::sfc
        • namespace gpr::tests
        • enum gpr::HyperparameterOptimizationMode
        • enum gpr::ScgCurvatureMode
        • enum gpr::UncertaintyMode
        • struct gpr::ARDSearchResult
        • struct gpr::AdamOptimizationSettings
        • struct gpr::AtomsConfiguration
        • struct gpr::AtomsPositionAndType
        • struct gpr::BMAPrediction
        • struct gpr::CeresOptimizationSettings
        • template struct gpr::Derivatives
        • struct gpr::EnergyAndGradient
        • struct gpr::EnergySurfaceOutputInfo
        • struct gpr::GPRSetup
        • struct gpr::INLAPrediction
        • struct gpr::Indices2D
        • struct gpr::InputParameters
        • struct gpr::IterationsLimits
        • template struct gpr::KeyValuePair
        • struct gpr::LBFGSInfo
        • struct gpr::NoiseSearchResult
        • struct gpr::Observation
        • struct gpr::OptimizerCommonSettings
        • template struct gpr::Pair
        • struct gpr::ScgOptimizationSettings
        • struct gpr::SexpatLocalOracleScope
        • struct gpr::StopCriteriaForDimer
        • struct gpr::StructuredPermutation
        • struct gpr::TransitionParameters
        • template struct gpr::Triplet
        • class gpr::ARDGridSearch
        • class gpr::BayesianModelAveraging
        • class gpr::ConstantCF
        • class gpr::FactorizedLikelihood
        • class gpr::GaussianProcessRegression
        • class gpr::InverseDistanceDescriptor
        • class gpr::LaplaceINLA
        • class gpr::LikGaussian
        • class gpr::NoiseGridSearch
        • class gpr::ObservationLikelihood
        • class gpr::PriorBase
        • class gpr::PriorGaussian
        • class gpr::PriorLogNormal
        • class gpr::PriorLogUnif
        • class gpr::PriorSqrtt
        • class gpr::PriorT
        • class gpr::PriorUnif
        • class gpr::RFFModel
        • class gpr::RandomFourierFeatures
        • class gpr::SexpatCF
        • class gpr::StudentTProcessRegression
        • class gpr::TrustRadius
      • namespace laplace
      • namespace linalg
      • namespace math
        • class math::DistributionFunctions
        • class math::MatrixProperties
      • namespace pot
        • class pot::PotentialWrapper
      • namespace std
      • enum ConvergenceNormType
      • enum DebugLevels
      • enum DimerAlgorithm
      • enum Directions
      • enum DistanceMetricType
      • enum FrozenAndMovingAtoms
      • enum OptimizationAlgorithms
      • enum OptionsForGradCalculation
      • enum Potentials
      • enum gpr_acquisition_t
      • enum gpr_conv_norm_t
      • enum gpr_model_type_t
      • enum gpr_neb_mode_t
      • enum gpr_optim_alg_t
      • enum gpr_uncertainty_mode_t
      • struct gpr_atoms_config_t
      • struct gpr_atoms_s
      • struct gpr_dimer_config_t
      • struct gpr_lj_params_t
      • struct gpr_minimize_config_t
      • struct gpr_model_config_t
      • struct gpr_model_s
      • struct gpr_neb_config_t
      • struct gpr_neb_s
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