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Error when output frame contains no atoms #51

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jag1g13 opened this issue May 28, 2021 · 1 comment
Closed

Error when output frame contains no atoms #51

jag1g13 opened this issue May 28, 2021 · 1 comment

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@jag1g13
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jag1g13 commented May 28, 2021

                    │ /home/james/projects/pycgtool/pycgtool/frame.py:215 in build_trajectory                                             │                
                    │                                                                                                                     │                
                    │   212 │   │                                                                                                         │                
                    │   213 │   │   # We currently have axes: 0 - each atom, 1 - timestep, 2 - xyz coords                                 │                
                    │   214 │   │   # Need to convert to axes: 0 - timestep, 1 - each atom, 2 - xyz coords                                │                
                    │ ❱ 215 │   │   xyz = xyz.swapaxes(0, 1)                                                                              │                
                    │   216 │   │                                                                                                         │                
                    │   217 │   │   optional_values = {                                                                                   │                
                    │   218 │   │   │   attr: getattr(self, attr, None)                                                                   │                
                    ╰─────────────────────────────────────────────────────────────────────────────────────────────────────────────────────╯                
                    AxisError: axis2: axis 1 is out of bounds for array of dimension 1
jag1g13 added a commit that referenced this issue May 28, 2021
@jag1g13
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jag1g13 commented May 28, 2021

Resolved in above linked commit

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