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Task #3014

gmxapi example Python scripts

Added by Eric Irrgang 7 months ago. Updated 25 days ago.

Status:
In Progress
Priority:
Normal
Assignee:
-
Category:
documentation
Difficulty:
uncategorized
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Description

Complete functioning sample scripts serve as documentation by example. In addition to their possible "cook book" utility, they illustrate the idioms of the user interface, the scope of functionality, and use cases of note.

They should be tested.

Task: Small samples of script in documentation strings should be tested with a utility such as doctest

Task: Complete sample scripts should be viewable and tested. The scripts should be discoverable, so a home needs to be found and hyperlinks added somewhere. Sample input also needs a home, and automated testing should occur regularly (perhaps once per patch release).


Related issues

Related to GROMACS - Feature #2896: Python packagingFeedback wanted
Related to GROMACS - Task #2756: gmxapi integration testingIn Progress
Related to GROMACS - Feature #2961: How should Python package find GROMACS resources under various circumstances?New
Related to GROMACS - Feature #3295: Expand gmxapi.modify_input use cases.New

History

#1 Updated by Eric Irrgang about 2 months ago

  • Status changed from New to In Progress
  • Target version changed from 2020 to 2021-infrastructure-stable

This is somewhat blocked by pending updates to automated infrastructure, as well as a few other tracked issues. I don't think there is anything blocking the 2020 release, though.

#2 Updated by Eric Irrgang about 2 months ago

#3 Updated by Eric Irrgang about 2 months ago

  • Related to Task #2756: gmxapi integration testing added

#4 Updated by Eric Irrgang about 2 months ago

  • Related to Feature #2961: How should Python package find GROMACS resources under various circumstances? added

#5 Updated by Eric Irrgang 25 days ago

  • Parent task deleted (#2985)

#6 Updated by Eric Irrgang 15 days ago

  • Related to Feature #3295: Expand gmxapi.modify_input use cases. added

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