dpdata.orca package#
Submodules#
dpdata.orca.output module#
- dpdata.orca.output.read_orca_sp_output(fn: FileType) tuple[np.ndarray, np.ndarray, float, np.ndarray][source]#
Read from ORCA output.
Note that both the energy and the gradient should be printed.
- Parameters:
- fnstr
file name
- Returns:
- np.ndarray
atomic symbols
- np.ndarray
atomic coordinates
- float
total potential energy
- np.ndarray
atomic forces