Sarath Menon

Results 26 issues of 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.

enhancement
version 3

http://mathworld.wolfram.com/Wigner3j-Symbol.html Lechner, DellagoJCP 129, 2008

enhancement
help wanted
good first issue
version 3

When `find_solids` is used before `calculate_q` the calculated q values are wrong.

bug
version 3

Triclinic boxes do not work unless they form a complete right hand basis.

bug
version 3

Visualisation module should be separated from the main module to reduce dependencies.

version 3

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...

enhancement

The following methods should be used for better integration with pyiron/other features: - get_structures in phase.py