Subject: Seeking Feedback: Developing a Package Manager for Nuclear Applications

Ahnaf Tahmid

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May 25, 2023, 4:34:14 AM5/25/23

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I am currently developing a package manager specifically designed for nuclear applications. This package manager will allow users to easily install, update, and modify various packages such as Geant4, DAGMC, OpenMC, Pyne and others, similar to how conda works. In addition, I am considering creating a graphical user interface (GUI) for the installer.

Before proceeding with the development, I would greatly appreciate any suggestions or feedback regarding its necessity and potential impact. Your insights would be valuable in determining the direction and usefulness of this project.

Paul Wilson

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May 25, 2023, 8:49:07 AM5/25/23

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Hi Ahnaf,

Thanks for reaching out on this topic. I’ve certainly spent many hours (days? weeks?) thinking about how to simplify this ecosystem for folks. In general, my preference is always to rely on existing systems as much as possible because by experience has taught me that custom/bespoke solutions are exceedingly hard to maintain. For this reason, I’d recommend leveraging existing solutions such as spack, conda, or pip, as much as possible. The effort to make a robust package manager is probably substantial because of all the edge-cases of strange system configurations. Allowing others to help with that in their development of generic tools is useful. The time invested in writing a new package manager could just as easily be spent in properly packaging a given tool for an existing package manage.

In our ecosystem (PyNE, DAGMC, etc) we have focused on conda via conda-forge, and I wish we had more resources to devote to making this work more smoothly. Some of the other active folks in the PyNE/DAGMC/OpenMC world are bigger fans of pip – and I could easily be swayed to switch our efforts to that, with a little technical digging. I know less about spack, but it is popular on larger computing platforms, so may (?) offer the advantage of being useful over a range of system sizes from individual desktops to large HPC systems.

Those are my thoughts….

Paul

P.S. Thanks for your ongoing contributions to these projects – I hope to finalize some of our build & test infrastructure soon and revisit some of your PRs.

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Paul P.H. Wilson (he/him/his)
Grainger Professor of Nuclear Engineering
Chair, Department of Engineering Physics
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Computational Nuclear Engineering Research Group

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Ahnaf Tahmid

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May 26, 2023, 11:04:52 PM5/26/23

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Hi Paul,

Thank you for your valuable insights. Actually, I am using Python's Venv/Virtualenv, which provides support for pip, in order to create the custom package manager. This allows users to have flexibility in choosing whether they want to build the packages themselves for development purposes or install pre-compiled binary packages.

Additionally, I am considering implementing the pip package format to enhance the user experience. For instance, users will be able to use commands like "pip install pyne[dagmc]" to install PyNE with DAGMC support, allowing for easy installation of specific packages along with their dependencies.

However, given our current focus on conda via conda-forge in the PyNE/DAGMC/OpenMC ecosystem, I agree that it would be beneficial to rely on conda and allocate more resources to ensure a smoother integration within the conda ecosystem. This will enable us to leverage the existing infrastructure and community support.

I appreciate your guidance and expertise in this matter and grateful for your valuable input.

Ahnaf

P.S. I have noticed that some of our documentation lacks instructions on how to install packages through conda, such as the absence of install instructions for installing DAGMC through conda on the DAGMC webpage. This is a significant gap that needs to be filled. To rectify this, should I work on updating the documentation on the DAGMC webpage to include detailed instructions on how to install DAGMC using the conda package manager? By providing clear step-by-step guidance, users will be able to easily install DAGMC through conda, ensuring a smoother and more accessible installation process.

Donkiss Zidane

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Jun 3, 2024, 4:37:22 AM6/3/24

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Donkiss Zidane

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Jun 3, 2024, 4:38:34 AM6/3/24

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