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Improved handling of trajectories and results #56

Merged
merged 1 commit into from
Jul 21, 2024
Merged

Improved handling of trajectories and results #56

merged 1 commit into from
Jul 21, 2024

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paulsaxe
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  • Improved control over the trajectories of positions, veloicties, etc. to allow the user to give the number of points in the trajectory rather than the time interval of samples
  • Added volume of the cell to properties, and the cell lengths, density, and volume for NVE and NVT, where those parameters don't vary but are nontheless useful in subsequent analysis.

@paulsaxe
Improved handling of trajectories and results
c626bac 
   * Improved control over the trajectories of positions, veloicties, etc. to allow the
     user to give the number of points in the trajectory rather than the time interval
     of samples
   * Added volume of the cell to properties, and the cell lengths, density, and volume
     for NVE and NVT, where those parameters don't vary but are nontheless useful in
     subsequent analysis.
@paulsaxe paulsaxe added the enhancement New feature or request label Jul 21, 2024
@paulsaxe paulsaxe requested a review from seamm July 21, 2024 17:02
seamm
seamm approved these changes Jul 21, 2024
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LGTM

@seamm seamm merged commit b7bbb90 into main Jul 21, 2024
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@seamm seamm seamm approved these changes

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