Project

General

Profile

Task #2893

Task #2045: API design and language bindings

Integrate gmxapi Python package

Added by Eric Irrgang about 1 month ago. Updated 14 days ago.

Status:
Resolved
Priority:
Normal
Assignee:
Category:
api
Target version:
Difficulty:
uncategorized
Close

Description

The Python package distributed through GitHub is to be merged with the GROMACS repository.
This issue addresses the migration to the GROMACS repository as the new canonical source of the package.

Goal: Centralize gmxapi project sources, design documentation, tests, and ongoing development in the GROMACS code management ecosystem.

Criteria for completion:
- Expressed functional goals are articulated with a mechanism for testing acceptable implementation.
- Ongoing gmxapi development can be pursued reasonably as changes staged through Gerrit for GROMACS master.
- A framework has been established to express project requirements, achieve design consensus, and propose incremental development in a clear context.

Explicitly deferred:
- testing infrastructure exercised through Jenkins
- Python packaging details
- documentation integration
- unified CMake infrastructure

To minimize the intrusiveness of early commits, a new directory `python_packaging`
holds documentation, testing tools, and Python package sources.

Design documentation describes numbered functional requirements that can be
cross-referenced as "FR#" in commit messages, tests, documentation, and other
tagging mechanisms as needed, where "#" is an integer.
Reference
https://redmine.gromacs.org/projects/gromacs/repository/revisions/master/entry/python_packaging/roadmap.rst

Comment:
First change establishes directory structure for initial commits of documentation, packaged code, and basic infrastructure to support development and testing.

Second change expresses functional goals in a roadmap.rst, with acceptance criteria as a set of Python (pytest) unit tests.


Related issues

Related to GROMACS - Task #2912: C++ extension module for Python bindingsIn Progress
Blocks GROMACS - Task #2894: Wrap importable Python code.Fix uploaded
Blocks GROMACS - Task #2895: gmxapi Output proxy establishes execution dependency.Resolved

Associated revisions

Revision fae19655 (diff)
Added by Eric Irrgang 25 days ago

Plumbing for gmxapi 2019 Q1/Q2 project roadmap.

Provide infrastructure so that dependent change can focus on content
of project plan.

Ref: #2893

Change-Id: Idd72e9ede890f7fc97a680c5a5bffe97499eaaf5

Revision 4a1d0408 (diff)
Added by Eric Irrgang 14 days ago

gmxapi 2019 Q1/Q2 project roadmap.

Lay out project goals, functional requirements, and testing plans.
Provides roadmap.rst and pytest acceptance tests
expressing the required functionality of the Python package.

Ref: #2893

Change-Id: I71ec79eb5d8a6e4d61fb5d7d6e20176c9c07a6af

History

#1 Updated by Gerrit Code Review Bot about 1 month ago

Gerrit received a related patchset '11' for Issue #2893.
Uploader: M. Eric Irrgang ()
Change-Id: gromacs~master~Idd72e9ede890f7fc97a680c5a5bffe97499eaaf5
Gerrit URL: https://gerrit.gromacs.org/9202

#2 Updated by Gerrit Code Review Bot about 1 month ago

Gerrit received a related patchset '3' for Issue #2893.
Uploader: M. Eric Irrgang ()
Change-Id: gromacs~master~I71ec79eb5d8a6e4d61fb5d7d6e20176c9c07a6af
Gerrit URL: https://gerrit.gromacs.org/9241

#3 Updated by Eric Irrgang about 1 month ago

  • Tracker changed from Feature to Task
  • Description updated (diff)

#4 Updated by Eric Irrgang about 1 month ago

  • Blocks Task #2894: Wrap importable Python code. added

#5 Updated by Eric Irrgang about 1 month ago

  • Blocks Task #2895: gmxapi Output proxy establishes execution dependency. added

#6 Updated by Gerrit Code Review Bot 24 days ago

Gerrit received a related DRAFT patchset '1' for Issue #2893.
Uploader: M. Eric Irrgang ()
Change-Id: gromacs~master~I71030c3b552d568df7263115430631208812b9dc
Gerrit URL: https://gerrit.gromacs.org/9367

#7 Updated by Eric Irrgang 22 days ago

  • Related to Task #2912: C++ extension module for Python bindings added

#8 Updated by Mark Abraham 14 days ago

  • Description updated (diff)

#9 Updated by Eric Irrgang 14 days ago

  • Description updated (diff)

#10 Updated by Eric Irrgang 14 days ago

  • Status changed from New to Resolved

Unless there are requests for additional infrastructure or procedures, this task appears to be resolved.

Also available in: Atom PDF