[Documentation] Workflow Packages in the Computational Materials Science Community #107

New issue

Copy link

New issue

Copy link

Open

Open

[Documentation] Workflow Packages in the Computational Materials Science Community#107

Copy link

Description

jan-janssen

opened on May 16, 2025

Issue body actions

Collections:

• https://workflows.community/systems
• https://github.com/meirwah/awesome-workflow-engines/
• https://github.com/pditommaso/awesome-pipeline

Workflow systems:

• https://docs.signac.io/en/latest/
• https://parsl.readthedocs.io/
• https://nomad-lab.eu/prod/v1/docs/howto/customization/workflows.html
• https://fairmat-nfdi.github.io/nomad-utility-workflows/explanation/workflows.html
• https://asr.readthedocs.io/en/latest/
• https://github.com/AgnostiqHQ/covalent
• https://www.prefect.io/
• https://gitlab.com/asm-dtu/perqueue/
• https://taskblaster.readthedocs.io/en/latest/
• https://github.com/lanl/ALF

Papers:

• https://www.computer.org/csdl/magazine/co/2024/08/10632600/1ZgY6uYjw6A
• https://doi.org/10.1371/journal.pcbi.1011369
• https://www.nature.com/articles/s41524-021-00594-6
• https://doi.org/10.1002/aenm.202102638
• https://arxiv.org/abs/2211.06429
• https://pubs.acs.org/doi/10.1021/acs.jcim.9b00384
• https://doi.org/10.21105/joss.01844
• https://doi.org/10.1038/s41597-020-00638-4 and https://doi.org/10.1016/j.commatsci.2020.110086
• https://joss.theoj.org/papers/10.21105/joss.05995
• https://doi.org/10.1016/j.commatsci.2018.07.043
• https://www.sciencedirect.com/science/article/pii/S0927025621004584
• https://pubs.aip.org/aip/jcp/article/159/12/124801/2913657/wfl-Python-toolkit-for-creating-machine-learning
• https://doi.org/10.1038/s41524-023-00969-x
• https://doi.org/10.1016/j.commatsci.2018.01.035

This collection is primarily based on previous discussions here and here. An additional discussion is currently happening here.

Reactions are currently unavailable

Activity

1. jan-janssen

   changed the title [-]Workflow Packages in the Computational Materials Science Community[/-] [+][Documentation] Workflow Packages in the Computational Materials Science Community[/+] on May 24, 2025

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Metadata

Metadata

Assignees

No one assigned

Labels

No labels

No labels

Type

No type

Projects

No projects

Milestone

No milestone

Relationships

None yet

Development

No branches or pull requests

Issue actions

• Open in GitHub Copilot app