dpdata.qe package

Submodules

dpdata.qe.scf module

dpdata.qe.scf.get_block(lines, keyword, skip=0)[source]
dpdata.qe.scf.get_cell(lines)[source]
dpdata.qe.scf.get_coords(lines, cell)[source]
dpdata.qe.scf.get_energy(lines)[source]
dpdata.qe.scf.get_force(lines, natoms)[source]
dpdata.qe.scf.get_frame(fname)[source]
dpdata.qe.scf.get_stress(lines)[source]

dpdata.qe.traj module

dpdata.qe.traj.convert_celldm(ibrav, celldm)[source]
dpdata.qe.traj.load_atom_names(lines, ntypes)[source]
dpdata.qe.traj.load_atom_types(lines, natoms, atom_names)[source]
dpdata.qe.traj.load_block(lines, key, nlines)[source]
dpdata.qe.traj.load_cell_parameters(lines)[source]
dpdata.qe.traj.load_celldm(lines)[source]
dpdata.qe.traj.load_data(fname: FileType, natoms, begin=0, step=1, convert=1.0)[source]
dpdata.qe.traj.load_energy(fname, begin=0, step=1)[source]
dpdata.qe.traj.load_key(lines, key)[source]
dpdata.qe.traj.load_param_file(fname: FileType)[source]
dpdata.qe.traj.to_system_data(input_name, prefix, begin=0, step=1)[source]
dpdata.qe.traj.to_system_label(input_name, prefix, begin=0, step=1)[source]