Sarath Menon
Sarath Menon
When accessing the neighbors of an atom through the `atom.neighbors`, ghost atoms with indices > total number of atoms are also shown.
Documentation: ``` atom1 = pc.Atom(pos=[0., 0., 0.], id=0) atom2 = pc.Atom(pos=[0.5, 0.5, 0.5], id=1) ``` Can be misleading as it looks like direct coordinates.
http://mathworld.wolfram.com/Wigner3j-Symbol.html Lechner, DellagoJCP 129, 2008
When `find_solids` is used before `calculate_q` the calculated q values are wrong.
Triclinic boxes do not work unless they form a complete right hand basis.
Visualisation module should be separated from the main module to reduce dependencies.
Add a debug module to see if issues are caused by underlying libraries. - Call lammps python directly through, see if that works on single core - run a mpi4py...
The following methods should be used for better integration with pyiron/other features: - get_structures in phase.py