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

  • Quickstart
  • Evaluate a water geometry with CPMD
  • Find the Ground State of an EON Structure

How-To Guides

  • Python package (PyPI)
  • Embedding as a Subproject
  • Compose potentials with ExprPot
  • 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
  • MPI
  • C ABI of rgpot-core
  • Engine plugin ABI
  • API Reference
    • C++ RAII Wrappers
      • class rgpot::CalcResult
      • class rgpot::Error
      • class rgpot::InputSpec
      • class rgpot::PotentialHandle
      • class rgpot::RpcClient
    • Common operations 3D vectors.
    • Bug List
    • Global Namespace
      • namespace cache
      • namespace eonc
      • namespace forcefields
      • namespace forcefields
      • namespace forcefields
        • namespace forcefields::unit_system
        • namespace forcefields::zhu_philpott_parameters
        • class forcefields::Ccl
        • class forcefields::PotentialBase
        • class forcefields::SpceCcl
        • class forcefields::Tip4p
        • template class forcefields::ZhuPhilpott
      • namespace fortranpots
      • namespace plugin
      • namespace plugin
      • namespace rgpot
      • namespace rgpot
      • namespace rgpot
      • namespace rgpot
      • namespace rgpot
        • namespace rgpot::abi
        • namespace rgpot::aoti_execstack
        • namespace rgpot::cache
        • namespace rgpot::details
        • namespace rgpot::engine
        • namespace rgpot::fortranpots
        • namespace rgpot::nlist
        • namespace rgpot::plugin
        • namespace rgpot::tools
        • namespace rgpot::types
        • namespace rgpot::uma
        • namespace rgpot::units
        • namespace rgpot::vesin_compat
        • enum rgpot::D3Damping
        • enum rgpot::GFNMethod
        • enum rgpot::Reentrancy
        • enum rgpot::TBLiteMethod
        • enum rgpot::TorchDeterminismPolicy
        • struct rgpot::BatchInput
        • struct rgpot::BatchResult
        • struct rgpot::CalculatorGroup
        • struct rgpot::D3Config
        • struct rgpot::D4Config
        • struct rgpot::EAMCellConfig
        • struct rgpot::EMTConfig
        • struct rgpot::Fnv1a
        • struct rgpot::ForceBatch
        • struct rgpot::ForceInput
        • struct rgpot::ForceOut
        • struct rgpot::LJClusterConfig
        • struct rgpot::LJConfig
        • struct rgpot::MetatomicConfig
        • struct rgpot::MorseConfig
        • struct rgpot::PotCaps
        • struct rgpot::QuinticSwitch
        • struct rgpot::SkalaConfig
        • struct rgpot::TBLiteConfig
        • struct rgpot::UmaConfig
        • struct rgpot::WaterConfig
        • struct rgpot::XTBConfig
        • struct rgpot::XTBDlopenConfig
        • struct rgpot::XcFields
        • struct rgpot::XcGrid
        • struct rgpot::XcMo
        • struct rgpot::ZBLConfig
        • struct rgpot::ZblPairCoeffs
        • struct rgpot::ZblTables
        • class rgpot::BatchEvaluator
        • class rgpot::CPMDPot
        • class rgpot::D3Pot
        • class rgpot::D4Pot
        • class rgpot::DynLib
        • class rgpot::EAMPot
        • class rgpot::EMTPot
        • class rgpot::ExprPot
        • class rgpot::LJClusterPot
        • class rgpot::LJPot
        • class rgpot::MOPACPot
        • class rgpot::MetatomicDlopen
        • class rgpot::MetatomicPot
        • class rgpot::MorsePot
        • class rgpot::NWChemPot
        • class rgpot::PotentialBase
        • class rgpot::SPCEPot
        • class rgpot::SkalaPot
        • class rgpot::TBLitePot
        • class rgpot::TIP4PPot
        • class rgpot::TIP4PPtPot
        • class rgpot::UmaPot
        • class rgpot::XTBDlopen
        • class rgpot::XTBPot
        • class rgpot::XcKernel
        • class rgpot::ZBLPot
        • template class rgpot::registry
      • namespace rgpot
      • namespace rgpot
      • namespace rgpot
      • namespace rgpot
      • namespace rgpot
      • namespace rgpot
      • namespace rgpot
      • namespace rgpot
      • namespace rgpot
      • namespace rgpot_cuh2
      • namespace rgpot_cuh2_capi
      • namespace rgpot_eam_al
      • namespace rgpot_eam_al_capi
      • namespace rgpot_edip
      • namespace rgpot_edip_capi
      • namespace rgpot_fehe
      • namespace rgpot_fehe_capi
      • namespace rgpot_ferror
      • namespace rgpot_kinds
      • namespace rgpot_lenosky
      • namespace rgpot_lenosky_capi
      • namespace rgpot_neighbors
      • namespace rgpot_sw
      • namespace rgpot_sw_capi
      • namespace rgpot_tersoff
      • namespace rgpot_tersoff_capi
      • namespace rgpot_water_h
      • namespace rgpot_water_h_capi
      • namespace rgpot_workspace
      • namespace std
      • namespace string_literals
      • namespace vesin
        • namespace vesin::cpu
      • namespace xckernel
      • enum CPMDCFeatureKind
      • enum rgpot_engine_acquire_reason
      • enum rgpot_plugin_caps_t
      • enum rgpot_plugin_status_t
      • struct CPMDCFeatureEntry
      • struct CPMDCResult
      • struct Image
      • struct MopacCParams
      • struct MopacCResult
      • struct NWChemCResult
      • struct RgpotEngineAbiStamp
      • struct RgpotEngineCallbacks
      • struct RgpotEngineCaps
      • struct RgpotEngineGprGate
      • struct RgpotEngineNeighborOptions
      • struct RgpotEnginePot
        • struct RgpotEnginePot::CallGuard
      • struct RgpotMtaConfig
      • struct RgpotMtaPot
      • struct RgpotXtbConfig
      • struct RgpotXtbPot
      • struct eindir_abi_stamp_t
      • struct eindir_objective_t
      • struct emt_parameters
      • struct rgpot_cxx_layout_stamp_t
      • struct rgpot_mpi_api_t
      • struct rgpot_mpi_group_t
      • struct rgpot_plugin_descriptor_t
      • struct rgpot_plugin_input_t
      • struct rgpot_plugin_output_t
      • class AsapPotential
      • class AtomMatrix
      • class Atoms
      • class CellList
      • class EAM
        • struct EAM::element_parameters
      • class EMT
      • class EMTDefaultParameterProvider
      • class EMTParameterProvider
      • class EMTRasmussenParameterProvider
      • class Exception
      • class GenericPotImpl
      • class GhostAtoms
      • class GhostPotential
      • class NeighborList
      • class PotClient
      • class SuperCell
      • template class TinyMatrix
      • class Vec
    • Crate rgpot_core
      • mod types
      • mod tensor
      • mod status
      • mod potential
      • mod eindir
      • mod c_api
        • mod types
        • mod potential
        • mod rpc
      • mod version
      • mod Potentials_capnp
      • mod compat
      • mod profile
      • 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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API Reference¶

Further Reading:

C++ RAII Wrappers
Common operations 3D vectors.

Related Pages:

Bug List

Reference and Index:

Global Namespace
Index

Rust API (rgpot-core)¶

  • Crate rgpot_core
    • mod types
    • mod tensor
    • mod status
    • mod potential
    • mod eindir
    • mod c_api
    • mod version
    • mod Potentials_capnp
    • mod compat
    • mod profile
    • mod rpc
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