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calculate.voronoi_vector()
Describe the bug A clear and concise description of what the bug is.
When running the , it shows the following error.
In [72]: bcc.calculate.voronoi_vector() --------------------------------------------------------------------------- ValueError Traceback (most recent call last) Cell In[72], line 1 ----> 1 bcc.calculate.voronoi_vector() File ~/opt/anaconda3/envs/pyaet/lib/python3.11/site-packages/pyscal3/operations/voronoi.py:93, in calculate_vorovector(system, edge_cutoff, area_cutoff, edge_length) 90 complete_edge_lengths.append(edge_lengths) 91 vorovectors.append(vorovector) ---> 93 system.atoms["edge_lengths"] = np.array(complete_edge_lengths) 94 system.atoms["vorovector"] = np.array(vorovectors) 96 mapdict = {} ValueError: setting an array element with a sequence. The requested array has an inhomogeneous shape after 2 dimensions. The detected shape was (1024, 14) + inhomogeneous part. In [73]: fcc = System.create.lattice.fcc(lattice_constant=4, repetitions=[4,4,4]) In [74]: fcc.calculate.voronoi_vector() --------------------------------------------------------------------------- KeyError Traceback (most recent call last) Cell In[74], line 1 ----> 1 fcc.calculate.voronoi_vector() File ~/opt/anaconda3/envs/pyaet/lib/python3.11/site-packages/pyscal3/operations/voronoi.py:49, in calculate_vorovector(system, edge_cutoff, area_cutoff, edge_length) 47 refined_edges = [] 48 edge_lengths = [] ---> 49 for vno in system.atoms['face_vertices'][x]: 50 vphase = system.atoms['vertex_numbers'][x][st:st+vno] 51 edgecount = 0 File ~/opt/anaconda3/envs/pyaet/lib/python3.11/site-packages/pyscal3/atoms.py:41, in Atoms.__getitem__(self, key) 39 return self._get_atoms(key) 40 else: ---> 41 val = dict.__getitem__(self, key) 42 return val KeyError: 'face_vertices'
To Reproduce See official example code: https://v3.pyscal.org/en/latest/examples/10_voronoi_tessellation.html
The text was updated successfully, but these errors were encountered:
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Describe the bug
A clear and concise description of what the bug is.
When running the , it shows the following error.
To Reproduce
See official example code:
https://v3.pyscal.org/en/latest/examples/10_voronoi_tessellation.html
The text was updated successfully, but these errors were encountered: