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│ /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
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fix: handle empty output frames correctly
3d4b9ad
Resolves #51
Resolved in above linked commit
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fix: avoid bond calc and traj output when no atoms
ba0e5ab
See #51
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The text was updated successfully, but these errors were encountered: