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utility functions to collect the paths of prev_state files for completed iterations. #25

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eirrgang opened this issue Oct 31, 2022 · 0 comments
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@eirrgang
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eirrgang commented Oct 31, 2022

Create a brer.utilities module. Provide utility functions for collecting and managing the currently available samples of the conformational ensemble.

  • Gather trajectory outputs from completed iterations from which to construct the conformational ensemble.
  • Construct a new simulation input from an arbitrary element of the prev_state collection. Determine the working directory path and return a new SimulationInput with the checkpoint file from the previous production work dir.

Requires #23

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