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    • eOn Saddle point finding on potential energy surfaces
    • rgpycrumbs Python bindings for rgpot
/

Tutorials

  • Quickstart
  • Find the Ground State of an EON Structure

How-To Guides

  • Python package (PyPI)
  • Embedding as a Subproject
  • External Integration Guide
  • rgpot Potentials as eindir Objectives
  • eOn Potentials Over rgpot
  • Why This Shape
  • Landed Work Items
  • Operator Cheatsheet (rgpot side)
  • Related

Reference

  • Architecture Overview
  • API Reference
    • C++ RAII Wrappers
      • class rgpot::CalcResult
      • class rgpot::Error
      • class rgpot::InputSpec
      • class rgpot::PotentialHandle
      • class rgpot::RpcClient
    • Global Namespace
      • namespace rgpot
        • namespace rgpot::abi
        • namespace rgpot::cache
        • namespace rgpot::details
        • namespace rgpot::types
        • namespace rgpot::units
        • namespace rgpot::vesin_compat
        • enum rgpot::GFNMethod
        • enum rgpot::TBLiteMethod
        • enum rgpot::TorchDeterminismPolicy
        • struct rgpot::ForceInput
        • struct rgpot::ForceOut
        • struct rgpot::MetatomicConfig
        • struct rgpot::TBLiteConfig
        • struct rgpot::XTBConfig
        • struct rgpot::XTBDlopenConfig
        • class rgpot::CPMDPot
        • class rgpot::CuH2Pot
        • class rgpot::DynLib
        • class rgpot::LJPot
        • class rgpot::MetatomicDlopen
        • class rgpot::MetatomicPot
        • class rgpot::NWChemPot
        • class rgpot::PotentialBase
        • class rgpot::TBLitePot
        • class rgpot::XTBDlopen
        • class rgpot::XTBPot
        • template class rgpot::registry
      • namespace rgpot
      • namespace rgpot
      • namespace rgpot
      • namespace rgpot
      • namespace rgpot
      • namespace std
      • namespace string_literals
      • enum CPMDCFeatureKind
      • struct CPMDCFeatureEntry
      • struct CPMDCResult
      • struct NWChemCResult
      • struct RgpotMtaConfig
      • struct RgpotMtaPot
      • struct RgpotXtbConfig
      • struct RgpotXtbPot
      • class AtomMatrix
      • class GenericPotImpl
      • class PotClient
    • Crate rgpot_core
      • mod types
      • mod tensor
      • mod status
      • mod potential
      • mod eindir
      • mod c_api
        • mod types
        • mod potential
        • mod rpc
      • mod Potentials_capnp
      • mod rpc
        • mod client
        • mod server
  • Changelog

Development

  • Contributing to rgpot
    • Developer Guide
      • Testing
      • Release Process
      • Developer FAQ
    • Code of Conduct
  • Code of Conduct
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struct RgpotMtaPotΒΆ

struct RgpotMtaPot {
    // fields
 
    std::unique_ptr<rgpot::MetatomicPot> impl;
};
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struct RgpotMtaConfig
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struct RgpotXtbConfig
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