dpdata.lammps package#

Submodules#

dpdata.lammps.dump module#

exception dpdata.lammps.dump.UnwrapWarning[source]#

Bases: UserWarning

dpdata.lammps.dump.box2dumpbox(orig, box)[source]#
dpdata.lammps.dump.dumpbox2box(bounds, tilt)[source]#
dpdata.lammps.dump.get_atype(lines, type_idx_zero=False)[source]#
dpdata.lammps.dump.get_coordtype_and_scalefactor(keys)[source]#
dpdata.lammps.dump.get_dumpbox(lines)[source]#
dpdata.lammps.dump.get_natoms(lines)[source]#
dpdata.lammps.dump.get_natoms_vec(lines)[source]#
dpdata.lammps.dump.get_natomtypes(lines)[source]#
dpdata.lammps.dump.get_spin(lines, spin_keys)[source]#

Get the spin info from the dump file.

Parameters:
lineslist

The content of the dump file.

spin_keyslist

The keys for spin info in dump file.

the spin info is stored in sp, spx, spy, spz or spin_keys, which is the spin norm and the spin vector
1 1 0.00141160 5.64868599 0.01005602 1.54706291 0.00000000 0.00000000 1.00000000 -1.40772100 -2.03739417 -1522.64797384 -0.00397809 -0.00190426 -0.00743976
dpdata.lammps.dump.get_spin_keys(inputfile)[source]#

Read input file and get the keys for spin info in dump.

Parameters:
inputfilestr

Path to the input file.

Returns:
list or None

List of spin info keys if found, None otherwise.

dpdata.lammps.dump.load_file(fname: FileType, begin=0, step=1)[source]#
dpdata.lammps.dump.safe_get_posi(lines, cell, orig=array([0., 0., 0.]), unwrap=False)[source]#
dpdata.lammps.dump.split_traj(dump_lines)[source]#
dpdata.lammps.dump.system_data(lines, type_map=None, type_idx_zero=True, unwrap=False, input_file=None)[source]#

dpdata.lammps.lmp module#

dpdata.lammps.lmp.box2lmpbox(orig, box)[source]#
dpdata.lammps.lmp.from_system_data(system, f_idx=0)[source]#
dpdata.lammps.lmp.get_atoms(lines)[source]#
dpdata.lammps.lmp.get_atype(lines, type_idx_zero=False)[source]#
dpdata.lammps.lmp.get_lmpbox(lines)[source]#
dpdata.lammps.lmp.get_natoms(lines)[source]#
dpdata.lammps.lmp.get_natoms_vec(lines)[source]#
dpdata.lammps.lmp.get_natomtypes(lines)[source]#
dpdata.lammps.lmp.get_posi(lines)[source]#
dpdata.lammps.lmp.get_spins(lines)[source]#
dpdata.lammps.lmp.lmpbox2box(lohi, tilt)[source]#
dpdata.lammps.lmp.system_data(lines, type_map=None, type_idx_zero=True)[source]#
dpdata.lammps.lmp.to_system_data(lines, type_map=None, type_idx_zero=True)[source]#