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Task #3133

Task #2045: API design and language bindings

Feature #2896: Python packaging

Cookiecutter for sample_restraint

Added by Eric Irrgang 12 months ago. Updated 10 months ago.

Status:
In Progress
Priority:
Normal
Assignee:
Category:
gmxapi
Difficulty:
uncategorized
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Description

Since the gmxapi sample_restraint code is now a subproject of the GROMACS project, it is no longer trivial to fork a new MD plugin project.

A reasonable solution could be a skeletal Cookiecutter repository that draws the sample_restraint subtree from the GROMACS repository. We could also separate some of the CMake logic, in that case, to better handle bundling of pytest, googletest, and testing infrastructure set-up.


Related issues

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 - Task #3132: gmxapi testing support toolsNew
Related to GROMACS - Bug #3111: sample_restraint testing should not download filesClosed
Related to GROMACS - Task #3145: gmxapi.mdrun needs improved (and public) interface for attaching an MD extension.New

History

#1 Updated by Eric Irrgang 12 months ago

  • Related to Task #2756: gmxapi integration testing added

#2 Updated by Eric Irrgang 12 months ago

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

#3 Updated by Eric Irrgang 12 months ago

  • Related to Task #3132: gmxapi testing support tools added

#4 Updated by Eric Irrgang 12 months ago

  • Related to Bug #3111: sample_restraint testing should not download files added

#5 Updated by Eric Irrgang 12 months ago

  • Related to Task #3145: gmxapi.mdrun needs improved (and public) interface for attaching an MD extension. added

#6 Updated by Eric Irrgang 10 months ago

  • Parent task changed from #3027 to #2896

I am refining a CookieCutter for restraint plugins. I will set up initial testing with Travis-CI, but we should consider if/how to integrate more tightly with GROMACS infrastructure. Maybe it could live in a separate repository on GitLab and be integrated with the same GitLab Runner facilities.

#7 Updated by Eric Irrgang 10 months ago

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

This is targeted for completion before the 2020 release, but does not constitute any changes to the main repository for 2020 at this time.

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