get_rsp_pos

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

Read positions 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:

numpy.ndarray – Positions in reactant/saddle/product order, normally of shape (3, n_atoms, 3).