get_rsp_atoms

soda_analyzer.get_rsp_atoms(h5_lib, stateID, procID=0)

Build ASE structures for the reactant, saddle, and product.

Parameters:

  • h5_lib (h5py.File) – Open SODA HDF5 file. Keep it open while using views derived from it.

  • stateID (int) – State identifier in /States.

  • procID (int, optional) – Process identifier within the selected state. Default: 0.

Returns:

list of ase.Atoms – Three structures in reactant/saddle/product order.