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feat: (#1890) Support extended trajectory export #1899

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merged 4 commits into from
May 17, 2024

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rprospero
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As mentioned in #1890, it would be useful to have additional informtation (i.e. atom index and atom type) along side the trajectory information. I've added an extended trajectory format that includes the extra columns. I have also added a unit test for checking the trajectory export and updated the documention to include this alternate format.

Closes #1890

@rprospero rprospero added the 4 DIfficulty: 4 label May 16, 2024
@rprospero rprospero added this to the Release 1.6 milestone May 16, 2024
@rprospero rprospero requested a review from trisyoungs May 16, 2024 15:46
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Lovely stuff.
👍

@rprospero rprospero merged commit 95bb9cf into develop May 17, 2024
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@rprospero rprospero deleted the 1890_extended_trajectory_output branch May 17, 2024 11:48
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Trajectory output Atom Types
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