Library API

External C++ (gpr_optim, a custom driver) should include eon/api.h. That header pulls Matter, Parameters, Potential, NEB, IDPP/SIDPP path builders, ImprovedDimer, Lanczos, and JobResult. Job implementations (*Job.h) stay internal.

#include "eon/api.h"

eonc::Parameters params;
eonc::ParametersLoadAccess::potential_options(params).potential =
    eonc::PotType::LJ;
auto pot = eonc::helpers::makePotential(params);
auto path = eonc::helpers::neb_paths::sidppPath(reactant, product, 5, params);
eonc::NudgedElasticBand neb(path, params, pot);
neb.compute();