[Documentation] Workflow Packages in the Computational Materials Science Community

[jan-janssen]

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.