Index _ | A | B | C | D | E | F | G | I | K | L | M | N | O | P | Q | R | S | T | U | X | Y | Z _ __post_init__() (pychum.engine.orca._dataclasses.Atom method) (pychum.engine.orca._dataclasses.FreeEndSettings method) (pychum.engine.orca._dataclasses.NebBlock method) (pychum.engine.orca._dataclasses.OptimSettings method) (pychum.engine.orca._dataclasses.ReparamSettings method) (pychum.engine.orca._dataclasses.RestartSettings method) (pychum.engine.orca._dataclasses.SpringSettings method) (pychum.engine.orca._dataclasses.TSGuessSettings method) (pychum.engine.orca._dataclasses.ZoomSettings method) A abortif_foundintermediate (pychum.engine.orca._dataclasses.NebBlock attribute) active (pychum.engine.orca._dataclasses.FixCenterSettings attribute) add_block() (pychum.engine.orca._dataclasses.OrcaConfig method) allxyz (pychum.engine.orca._dataclasses.RestartSettings attribute) alpha (pychum.engine.orca._dataclasses.IDPPSettings attribute) (pychum.engine.orca._dataclasses.ZoomSettings attribute) angle (pychum.engine.orca._dataclasses.Atom attribute) angle_atom (pychum.engine.orca._dataclasses.Atom attribute) angles (pychum.engine.orca._dataclasses.GeomBlock attribute) Atom (class in pychum.engine.orca._dataclasses) atoms (pychum.engine.eon._dataclasses.NWChemSocketConfig attribute) (pychum.engine.eon.NWChemSocketConfig attribute) (pychum.engine.orca._dataclasses.Coords attribute) (pychum.engine.orca._dataclasses.GeomScan attribute) auto (pychum.engine.orca._dataclasses.ZoomSettings attribute) B block_type() (pychum.engine.orca._dataclasses.GeomBlock method) (pychum.engine.orca._dataclasses.NebBlock method) (pychum.engine.orca._dataclasses.OrcaBlock method) blocks (pychum.engine.orca._dataclasses.OrcaConfig attribute) BlockType (class in pychum.engine.orca._dataclasses) bond_atom (pychum.engine.orca._dataclasses.Atom attribute) bond_length (pychum.engine.orca._dataclasses.Atom attribute) bonds (pychum.engine.orca._dataclasses.GeomBlock attribute) C charge (pychum.engine.orca._dataclasses.Coords attribute) check_scf_conv (pychum.engine.orca._dataclasses.NebBlock attribute) climbingimage (pychum.engine.orca._dataclasses.NebBlock attribute) conf_path (pychum._base.InpGeneratorBase attribute) config (pychum._base.InpGeneratorBase attribute) (pychum.engine.eon._renderer.NWChemRenderer attribute) (pychum.engine.eon.NWChemRenderer attribute) (pychum.engine.orca._renderer.OrcaInputRenderer attribute) ConfigLoader (class in pychum.engine.orca.config_loader) const1 (pychum.engine.orca._dataclasses.SpringSettings attribute) const2 (pychum.engine.orca._dataclasses.SpringSettings attribute) convtol_settings (pychum.engine.orca._dataclasses.NebBlock attribute) ConvTolSettings (class in pychum.engine.orca._dataclasses) convtype (pychum.engine.orca._dataclasses.NebBlock attribute) Coords (class in pychum.engine.orca._dataclasses) coords (pychum.engine.orca._dataclasses.OrcaConfig attribute) D damp_decr (pychum.engine.orca._dataclasses.FIRESettings attribute) data (pychum.engine.orca.config_loader.ConfigLoader attribute) debug (pychum.engine.orca._dataclasses.IDPPSettings attribute) dihedral (pychum.engine.orca._dataclasses.Atom attribute) dihedral_atom (pychum.engine.orca._dataclasses.Atom attribute) dihedrals (pychum.engine.orca._dataclasses.GeomBlock attribute) dr (pychum.engine.orca._dataclasses.LBFGSSettings attribute) E ec (pychum.engine.orca._dataclasses.FreeEndSettings attribute) ec_end (pychum.engine.orca._dataclasses.FreeEndSettings attribute) embedding_potential (pychum.engine.orca._dataclasses.Atom attribute) end_xyz (pychum.engine.orca._dataclasses.NebBlock attribute) energy_weighted (pychum.engine.orca._dataclasses.SpringSettings attribute) env (pychum.engine.eon._renderer.NWChemRenderer attribute) (pychum.engine.eon.NWChemRenderer attribute) (pychum.engine.orca._renderer.OrcaInputRenderer attribute) every (pychum.engine.orca._dataclasses.ReparamSettings attribute) extra_blocks (pychum.engine.orca._dataclasses.OrcaConfig attribute) F file_path (pychum.engine.orca.config_loader.ConfigLoader attribute) filedat (pychum.engine.orca._dataclasses.Coords attribute) fire_settings (pychum.engine.orca._dataclasses.NebBlock attribute) FIRESettings (class in pychum.engine.orca._dataclasses) fix_center_settings (pychum.engine.orca._dataclasses.NebBlock attribute) FixCenterSettings (class in pychum.engine.orca._dataclasses) fmt (pychum.engine.orca._dataclasses.Coords attribute) fragment_number (pychum.engine.orca._dataclasses.Atom attribute) free_end_settings (pychum.engine.orca._dataclasses.NebBlock attribute) FreeEndSettings (class in pychum.engine.orca._dataclasses) G gbw_basename (pychum.engine.orca._dataclasses.RestartSettings attribute) generate_config() (pychum._base.InpGeneratorBase method) GEOM (pychum.engine.orca._dataclasses.BlockType attribute) GeomBlock (class in pychum.engine.orca._dataclasses) GeomScan (class in pychum.engine.orca._dataclasses) I idpp_settings (pychum.engine.orca._dataclasses.NebBlock attribute) IDPPSettings (class in pychum.engine.orca._dataclasses) init_damp (pychum.engine.orca._dataclasses.FIRESettings attribute) inp (pychum.engine.orca._dataclasses.UnitConversion attribute) InpGeneratorBase (class in pychum._base) interp (pychum.engine.orca._dataclasses.ReparamSettings attribute) interpolation (pychum.engine.orca._dataclasses.NebBlock attribute) (pychum.engine.orca._dataclasses.ZoomSettings attribute) is_dummy (pychum.engine.orca._dataclasses.Atom attribute) is_frozen (pychum.engine.orca._dataclasses.Atom attribute) is_frozen_x (pychum.engine.orca._dataclasses.Atom attribute) is_frozen_y (pychum.engine.orca._dataclasses.Atom attribute) is_frozen_z (pychum.engine.orca._dataclasses.Atom attribute) is_ghost (pychum.engine.orca._dataclasses.Atom attribute) isotope (pychum.engine.orca._dataclasses.Atom attribute) K kappa (pychum.engine.orca._dataclasses.FreeEndSettings attribute) ksp (pychum.engine.orca._dataclasses.IDPPSettings attribute) kwlines (pychum.engine.orca._dataclasses.OrcaConfig attribute) L lbfgs_settings (pychum.engine.orca._dataclasses.NebBlock attribute) LBFGSSettings (class in pychum.engine.orca._dataclasses) llt_cos (pychum.engine.orca._dataclasses.SpringSettings attribute) load_computation() (pychum._base.InpGeneratorBase method) load_config() (pychum.engine.orca.config_loader.ConfigLoader method) load_neb_block() (pychum.engine.orca.config_loader.ConfigLoader method) local (pychum.engine.orca._dataclasses.OptimSettings attribute) M max_step (pychum.engine.orca._dataclasses.FIRESettings attribute) maxf_ci (pychum.engine.orca._dataclasses.ConvTolSettings attribute) maxfp_i (pychum.engine.orca._dataclasses.ConvTolSettings attribute) maxiter (pychum.engine.orca._dataclasses.OptimSettings attribute) maxmove (pychum.engine.orca._dataclasses.IDPPSettings attribute) (pychum.engine.orca._dataclasses.OptimSettings attribute) mem_in_gb (pychum.engine.eon._dataclasses.NWChemSocketConfig attribute) (pychum.engine.eon.NWChemSocketConfig attribute) memory (pychum.engine.orca._dataclasses.LBFGSSettings attribute) method (pychum.engine.orca._dataclasses.OptimSettings attribute) module pychum pychum._base pychum.engine pychum.engine.eon pychum.engine.eon._dataclasses pychum.engine.eon._renderer pychum.engine.orca pychum.engine.orca._dataclasses pychum.engine.orca._orcablocks pychum.engine.orca._renderer pychum.engine.orca._validators pychum.engine.orca.config_loader pychum.engine.orca.input_generator pychum.main pychum.units multiplicity (pychum.engine.orca._dataclasses.Coords attribute) N NEB (pychum.engine.orca._dataclasses.BlockType attribute) neb_ci (pychum.engine.orca._dataclasses.NebBlock attribute) neb_ts (pychum.engine.orca._dataclasses.NebBlock attribute) NebBlock (class in pychum.engine.orca._dataclasses) nimgs (pychum.engine.orca._dataclasses.NebBlock attribute) nmax (pychum.engine.orca._dataclasses.IDPPSettings attribute) npts_interpol (pychum.engine.orca._dataclasses.NebBlock attribute) nsteps_foundintermediate (pychum.engine.orca._dataclasses.NebBlock attribute) nuclear_charge (pychum.engine.orca._dataclasses.Atom attribute) NWChemAtom (class in pychum.engine.eon) (class in pychum.engine.eon._dataclasses) NWChemRenderer (class in pychum.engine.eon) (class in pychum.engine.eon._renderer) NWChemSocketConfig (class in pychum.engine.eon) (class in pychum.engine.eon._dataclasses) O offset (pychum.engine.orca._dataclasses.ZoomSettings attribute) opt_type (pychum.engine.orca._dataclasses.FreeEndSettings attribute) optim_settings (pychum.engine.orca._dataclasses.NebBlock attribute) OptimSettings (class in pychum.engine.orca._dataclasses) OrcaBlock (class in pychum.engine.orca._dataclasses) OrcaConfig (class in pychum.engine.orca._dataclasses) OrcaInputRenderer (class in pychum.engine.orca._renderer) out (pychum.engine.orca._dataclasses.UnitConversion attribute) output_path (pychum.engine.eon._dataclasses.NWChemSocketConfig attribute) (pychum.engine.eon.NWChemSocketConfig attribute) P pdb_struct (pychum.engine.orca._dataclasses.TSGuessSettings attribute) perpspring (pychum.engine.orca._dataclasses.SpringSettings attribute) point_charge (pychum.engine.orca._dataclasses.Atom attribute) points (pychum.engine.orca._dataclasses.GeomScan attribute) precondition (pychum.engine.orca._dataclasses.LBFGSSettings attribute) preopt (pychum.engine.orca._dataclasses.NebBlock attribute) printfulltrj (pychum.engine.orca._dataclasses.ZoomSettings attribute) printlevel (pychum.engine.orca._dataclasses.NebBlock attribute) pychum module pychum._base module pychum.engine module pychum.engine.eon module pychum.engine.eon._dataclasses module pychum.engine.eon._renderer module pychum.engine.orca module pychum.engine.orca._dataclasses module pychum.engine.orca._orcablocks module pychum.engine.orca._renderer module pychum.engine.orca._validators module pychum.engine.orca.config_loader module pychum.engine.orca.input_generator module pychum.main module pychum.units module Q Q_ (in module pychum.units) quatern (pychum.engine.orca._dataclasses.IDPPSettings attribute) (pychum.engine.orca._dataclasses.NebBlock attribute) R range (pychum.engine.orca._dataclasses.GeomScan attribute) remove_extern_force (pychum.engine.orca._dataclasses.FixCenterSettings attribute) render() (pychum.engine.eon._renderer.NWChemRenderer method) (pychum.engine.eon.NWChemRenderer method) (pychum.engine.orca._renderer.OrcaInputRenderer method) render_nwchem() (in module pychum) (in module pychum.main) render_orca() (in module pychum) (in module pychum.main) reparam_on_restart (pychum.engine.orca._dataclasses.LBFGSSettings attribute) reparam_settings (pychum.engine.orca._dataclasses.NebBlock attribute) ReparamSettings (class in pychum.engine.orca._dataclasses) restart_on_maxmove (pychum.engine.orca._dataclasses.LBFGSSettings attribute) restart_settings (pychum.engine.orca._dataclasses.NebBlock attribute) RestartSettings (class in pychum.engine.orca._dataclasses) retention (pychum.engine.orca._dataclasses.FIRESettings attribute) rmsf_ci (pychum.engine.orca._dataclasses.ConvTolSettings attribute) rmsfp_i (pychum.engine.orca._dataclasses.ConvTolSettings attribute) S scale (pychum.engine.orca._dataclasses.ConvTolSettings attribute) settings_path (pychum.engine.eon._dataclasses.NWChemSocketConfig attribute) (pychum.engine.eon.NWChemSocketConfig attribute) socket_address (pychum.engine.eon._dataclasses.NWChemSocketConfig attribute) (pychum.engine.eon.NWChemSocketConfig attribute) spring_kind (pychum.engine.orca._dataclasses.SpringSettings attribute) spring_settings (pychum.engine.orca._dataclasses.NebBlock attribute) SpringSettings (class in pychum.engine.orca._dataclasses) step_decr (pychum.engine.orca._dataclasses.FIRESettings attribute) step_incr (pychum.engine.orca._dataclasses.FIRESettings attribute) stepsize (pychum.engine.orca._dataclasses.OptimSettings attribute) symbol (pychum.engine.eon._dataclasses.NWChemAtom attribute) (pychum.engine.eon.NWChemAtom attribute) (pychum.engine.orca._dataclasses.Atom attribute) T tangent (pychum.engine.orca._dataclasses.NebBlock attribute) tol (pychum.engine.orca._dataclasses.ReparamSettings attribute) tol_maxf (pychum.engine.orca._dataclasses.IDPPSettings attribute) tol_scale (pychum.engine.orca._dataclasses.ZoomSettings attribute) tol_turn_on (pychum.engine.orca._dataclasses.ZoomSettings attribute) ts_img (pychum.engine.orca._dataclasses.TSGuessSettings attribute) tsguess_settings (pychum.engine.orca._dataclasses.NebBlock attribute) TSGuessSettings (class in pychum.engine.orca._dataclasses) turn_on_ci (pychum.engine.orca._dataclasses.ConvTolSettings attribute) U UnitConversion (class in pychum.engine.orca._dataclasses) units (pychum.engine.orca._dataclasses.ConvTolSettings attribute) unix_mode (pychum.engine.eon._dataclasses.NWChemSocketConfig attribute) (pychum.engine.eon.NWChemSocketConfig attribute) ureg (in module pychum.units) use (pychum.engine.orca._dataclasses.FreeEndSettings attribute) X x (pychum.engine.eon._dataclasses.NWChemAtom attribute) (pychum.engine.eon.NWChemAtom attribute) (pychum.engine.orca._dataclasses.Atom attribute) xyz_struct (pychum.engine.orca._dataclasses.TSGuessSettings attribute) Y y (pychum.engine.eon._dataclasses.NWChemAtom attribute) (pychum.engine.eon.NWChemAtom attribute) (pychum.engine.orca._dataclasses.Atom attribute) Z z (pychum.engine.eon._dataclasses.NWChemAtom attribute) (pychum.engine.eon.NWChemAtom attribute) (pychum.engine.orca._dataclasses.Atom attribute) zoom_settings (pychum.engine.orca._dataclasses.NebBlock attribute) ZoomSettings (class in pychum.engine.orca._dataclasses)