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@andthum andthum commented Feb 15, 2023

[create_mda_universe.sh]: Create Universe for .trr Trajectory

Type of Change

  • Bug fix.
  • New feature.
  • Code refactoring.
  • Dependency update.
  • Documentation update.
  • Maintenance.
  • Other: Description.
  • Non-breaking (backward-compatible) change.
  • Breaking (non-backward-compatible) change.

Motivation and Context

The attribute_hist_*.sh scripts analyze the .trr Trajectory.

Proposed Changes

Additionally create an MDAnalysis Universe for the .trr Trajectory ${settings}_out_${system}.trr.

PR Checklist

  • I followed the guidelines in the Developer's Guide.
  • New/changed code is properly tested.
  • New/changed code is properly documented.
  • The CI workflow is passing.

Additionally create an MDAnalysis Universe for the .trr Trajectory
`${settings}_out_${system}.trr`.
@github-actions github-actions bot added enhancement New feature or request minor Change that results in a new minor version labels Feb 15, 2023
@andthum andthum merged commit 75812ec into main Feb 15, 2023
@andthum andthum deleted the feat/analysis/lintf2-ether/mdt/create-mda-universe branch February 15, 2023 08:39
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enhancement New feature or request minor Change that results in a new minor version

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