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@andthum andthum commented Jun 22, 2023

[submit_gmx_analyses_lintf2_ether.py]: Replace --every Option by Gromacs-Specific --skip and --dt Options

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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.

Proposed Changes

  • submit_gmx_analyses_lintf2_ether.py: Replace the --every option ("read every n-th frame from the trajectory") by a --skip and --dt option. The new options mirror the -skip and -dt options of Gromacs analysis tools and therefore should by less confusing.
  • Add -skip option to the call of gmx energy.
  • 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.

andthum added 2 commits June 22, 2023 11:03
…and `--dt`

Replace the `--every` option ("read every n-th frame from the
trajectory") by a `--skip` and `--dt` option.  The new options mirror
the `-skip` and `-dt` options of Gromacs analysis tools and therefore
should by less confusing.

Related to pull request 119
(#119) and pull
request 74 (#74).
@github-actions github-actions bot added breaking Breaking changes bugfix Pull requests that fix a bug major Change that results in a new major version labels Jun 22, 2023
@andthum andthum merged commit 568a26b into main Jun 22, 2023
@andthum andthum deleted the fix/analysis/lintf2-ether/gmx/submit-gmx-analyses/dt branch June 22, 2023 11:05
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