- eOn Saddle point finding on potential energy surfaces
- rgpot Universal RPC potential interface

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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

gproptim /
C++ API Reference /
Global Namespace /
namespace std

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namespace std¶

STL namespace.

class pot::PotentialWrapper

enum ConvergenceNormType

2022--present, gproptim developers

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