Setting default shape for ALJ prevents shape from being settable for all types

[josephburkhart]

Description

Setting a default shape for an instance of hoomd.md.pair.aniso.ALJ causes that instance to ignore all type shapes set thereafter.

Script

import hoomd

sim = hoomd.util.make_example_simulation()

nl = hoomd.md.nlist.Cell(buffer=0.4)
alj = hoomd.md.pair.aniso.ALJ(nl, default_r_cut=2.5)

cube_verts = [(-0.5, -0.5, -0.5),
              (-0.5, -0.5, 0.5),
              (-0.5, 0.5, -0.5),
              (-0.5, 0.5, 0.5),
              (0.5, -0.5, -0.5),
              (0.5, -0.5, 0.5),
              (0.5, 0.5, -0.5),
              (0.5, 0.5, 0.5)]

cube_faces = [[0, 2, 6],
              [6, 4, 0],
              [5, 0, 4],
              [5,1,0],
              [5,4,6],
              [5,6,7],
              [3,2,0],
              [3,0,1],
              [3,6,2],
              [3,7,6],
              [3,1,5],
              [3,5,7]]

alj.params[("A", "A")] = dict(epsilon=2.0,
                              sigma_i=1.0,
                              sigma_j=1.0,
                              alpha=1,
                              )

alj.shape.default = dict(vertices=[], faces=[])

alj.shape["A"] = dict(vertices=cube_verts,
                      faces=cube_faces)

print(alj.shape["A"])

Input files

No response

Output

_HOOMDDict{'vertices': [], 'faces': [], 'rounding_radii': (0.0, 0.0, 0.0)}

Expected output

_HOOMDDict{'vertices': [(-0.5, -0.5, -0.5), (-0.5, -0.5, 0.5), (-0.5, 0.5, -0.5), (-0.5, 0.5, 0.5), (0.5, -0.5, -0.5), (0.5, -0.5, 0.5), (0.5, 0.5, -0.5), (0.5, 0.5, 0.5)], 'faces': [[0, 2, 6], [6, 4, 0], [5, 0, 4], [5, 1, 0], [5, 4, 6], [5, 6, 7], [3, 2, 0], [3, 0, 1], [3, 6, 2], [3, 7, 6], [3, 1, 5], [3, 5, 7]], 'rounding_radii': (0.0, 0.0, 0.0)}

Platform

Linux, CPU

Installation method

Conda-forge package

HOOMD-blue version

5.4.0

Python version

3.14.0

[joaander]

Thanks for the report!