dpdata.lammps package#
Submodules#
dpdata.lammps.dump module#
- exception dpdata.lammps.dump.UnwrapWarning[source]#
Bases:
UserWarning
- 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