writers module

Full Documentation for hippynn.molecular_dynamics.writers module. Click here for a summary page.

write_extxyz(filename, positions, species=None, cells=None, velocities=None, forces=None)[source]

Write a extended XYZ (.extxyz) file.

Parameters:: filename (str): Output .extxyz file path. positions (np.ndarray): Shape (n_frames, n_particles, 3). species (np.ndarray, optional): Shape (n_frames, n_particles,). cells (np.ndarray, optional): Shape (n_frames, 3, 3). velocities (np.ndarray, optional): Shape (n_frames, n_particles, 3). forces (np.ndarray, optional): Shape (n_frames, n_particles, 3).