dpdata.formats.qe package

dpdata.formats.qe package#

Submodules#

dpdata.formats.qe.scf module#

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

dpdata.formats.qe.traj module#

dpdata.formats.qe.traj.convert_celldm(ibrav, celldm)[source]#
dpdata.formats.qe.traj.load_atom_names(lines, ntypes)[source]#
dpdata.formats.qe.traj.load_atom_types(lines, natoms, atom_names)[source]#
dpdata.formats.qe.traj.load_block(lines, key, nlines)[source]#
dpdata.formats.qe.traj.load_cell_parameters(lines, lattice_parameter=None)[source]#

Load CELL_PARAMETERS and convert its vectors to angstrom.

CP trajectory .cel files always use atomic units, but the fallback cell in the QE input file follows the unit declared on the CELL_PARAMETERS card. Keeping that distinction here prevents an angstrom input cell from being converted a second time when no .cel file is available. lattice_parameter is the QE alat value in angstrom, derived from either celldm(1) or A.

dpdata.formats.qe.traj.load_celldm(lines)[source]#
dpdata.formats.qe.traj.load_data(fname: FileType, natoms, begin=0, step=1, convert=1.0)[source]#
dpdata.formats.qe.traj.load_energy(fname, begin=0, step=1)[source]#
dpdata.formats.qe.traj.load_key(lines, key)[source]#
dpdata.formats.qe.traj.load_lattice_parameter(lines, celldm)[source]#

Return QE’s alat in angstrom, rejecting conflicting definitions.

dpdata.formats.qe.traj.load_param_file(fname: FileType)[source]#
dpdata.formats.qe.traj.to_system_data(input_name, prefix, begin=0, step=1)[source]#
dpdata.formats.qe.traj.to_system_label(input_name, prefix, begin=0, step=1)[source]#