disorderedmaterials / dissolve

Structure refinement software for total scattering data
GNU General Public License v3.0
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feat: (#1890) Support extended trajectory export #1899

Closed rprospero closed 4 months ago

rprospero commented 4 months ago

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