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FRQ: update/append trajectory #42

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10 tasks
kay-ro opened this issue Jul 4, 2024 · 0 comments
Open
10 tasks

FRQ: update/append trajectory #42

kay-ro opened this issue Jul 4, 2024 · 0 comments
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module: base module: load new feature New feature release: minor Issues that need to be addressed in a minor release status: to do Issues that someone needs to work on

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@kay-ro
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kay-ro commented Jul 4, 2024

Proposed new feature or change:

To extend an existing trajectory with additional simulation data, it would be useful to be able to append frames to an existing trajectory. Since the trajectory object already has similar properties as a list, we can define an append methods similar to the one for lists. This also allows to update a trajectory for extended data.

ToDo:

  • implement the append method in BaseTrajectory
  • add extend=False keyword to LammpsReader and ContinuumReader
  • if True, the reader checks whether new dump files are in the directory of the h5amep file and if so, it adds those to the h5amep file
  • make compatible with minor release!
  • decide on approach
    • implement a update method in BaseTrajectory or
    • alternative: add update keyword to load.traj(...)
  • write a short test method for the unit tests
  • update documentation
  • write short example(s)
@kay-ro kay-ro added new feature New feature release: minor Issues that need to be addressed in a minor release status: to do Issues that someone needs to work on module: base module: load labels Jul 4, 2024
@kay-ro kay-ro added this to the release v1.1.0 milestone Jul 4, 2024
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Labels
module: base module: load new feature New feature release: minor Issues that need to be addressed in a minor release status: to do Issues that someone needs to work on
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