[gmx-developers] Python package build

Alexey Shvetsov alexxy at omrb.pnpi.spb.ru
Thu Jan 16 23:11:57 CET 2020


To my mind its better to have pyapi installed as a part of gromacs package 
using CMake build system (without calling pip and other 3rd party package 
managers). It will simplyfy usage of pyapi and packaging it for distribution.

В письме от четверг, 16 января 2020 г. 21:12:51 MSK пользователь Eric Irrgang 
> Hi Devs,
> In the teleconference yesterday, I asked you to think about issue
> https://redmine.gromacs.org/issues/2896
> Specifically, I am asking you to weigh in on whether the gmxapi Python
> package should continue to be a client package of a GROMACS installation,
> or whether it should _be_ a GROMACS installation.
> The decision has significant impact on priorities for installed headers /
> public API, and build system infrastructure. Furthermore, details of such a
> reorganization could take a while to reach consensus. For these reasons, I
> think we should affirm a course as early as possible.
> The issue description at https://redmine.gromacs.org/issues/2896 should be
> substantially rewritten if we decide to change course. Please review the
> latest comment(s) and contribute your thoughts.
> In summary:
> # Reasons to turn gmxapi Python package build into a main GROMACS build
> system entry point
> * Make it easier to achieve a Python package build environment compatible
> with the GROMACS library build environment.
> * Allow Python package to be implemented without reliance on installed
> headers or libgmxapi.so, allowing more flexibility in how we handle changes
> to the public C++ API later in the year.
> * Simplify Python package installation, testing, maintenance and packaging
> (as for PyPI)
> * Possibly, facilitate the beginning of a smooth transition towards
> internal integration of gmxapi with tools and tests.
> # Reasons to keep gmxapi Python package as a client of the public C++
> interface
> * Decouple Python package version from GROMACS release.
> * Decouple the Python package requirements from the requirements of the
> main build system participants.
> * Much shorter build time for Python package.
> * Much reduced Python distribution package size.
> * Python package provides a ready client of the GROMACS public C++ API to
> facilitate "dog-fooding" and integration testing.
> * Let sysadmins worry about building an efficient libgromacs, and let users
> just to `pip install gmxapi`. (unfortunately, it's not quite that easy)
> * Avoid Python packaging boiler plate in the root directory of the
> repository.
> Best,
> Eric

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