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