dpdata.pwmat package
dpdata.pwmat.atomconfig module
- dpdata.pwmat.atomconfig.from_system_data(system, f_idx=0, skip_zeros=True)[source]
- dpdata.pwmat.atomconfig.to_system_data(lines)[source]
dpdata.pwmat.movement module
- dpdata.pwmat.movement.analyze_block(lines, ntot, nelm)[source]
- dpdata.pwmat.movement.get_frames(fname, begin=0, step=1, convergence_check=True)[source]
- dpdata.pwmat.movement.get_movement_block(fp)[source]
- dpdata.pwmat.movement.system_info(lines, type_idx_zero=False)[source]