cg_pipeline.h File Reference

#include <occ/cg/result_types.h>
#include <occ/crystal/crystal.h>
#include <occ/driver/cg_runner.h>
#include <occ/driver/crystal_growth.h>
#include <vector>

Include dependency graph for cg_pipeline.h:

Classes
struct	occ::driver::CGPreparation
	Result of loading and configuring a cg run: the crystal, the calculator options and any per-molecule charges. More...

Namespaces
namespace	occ
namespace	occ::driver

Functions
CGPreparation	occ::driver::prepare_cg (CGConfig const &config)
	Load the crystal and build calculator options + charges from config.
occ::cg::CrystalGrowthResult	occ::driver::run_cg_pipeline (CrystalGrowthCalculator &calc, const CrystalGrowthCalculatorOptions &opts, CGConfig const &config)
	Run the full crystal-growth pipeline on an already-constructed calculator: monomer energies -> lattice convergence -> molecular surroundings -> surface energies / morphology -> JSON serialization.