Task #3133
Task #2045: API design and language bindings
Feature #2896: Python packaging
Cookiecutter for sample_restraint
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
History
#1 Updated by Eric Irrgang 3 months ago
- Related to Task #2756: gmxapi integration testing added
#2 Updated by Eric Irrgang 3 months ago
- Related to Feature #2961: How should Python package find GROMACS resources under various circumstances? added
#3 Updated by Eric Irrgang 3 months ago
- Related to Task #3132: gmxapi testing support tools added
#4 Updated by Eric Irrgang 3 months ago
- Related to Bug #3111: sample_restraint testing should not download files added
#5 Updated by Eric Irrgang 3 months ago
- Related to Task #3145: gmxapi.mdrun needs improved (and public) interface for attaching an MD extension. added
#6 Updated by Eric Irrgang 2 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 about 1 month 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.