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materialsproject / atomate2

atomate2 is a library of computational materials science workflows
https://materialsproject.github.io/atomate2/
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FEATURE: GW workflow with VASP #800

Open yanghan234 opened 5 months ago

yanghan234 commented 5 months ago

Hi all,

After discussion with @mkhorton and @utf, we are planning to add a GW workflow based on VASP. Please let us know if you think this is a good thing to do.

Also, we want to ensure our efforts are in harmony with the broader development plans. So, please let us know if other contributors are already working on this, to avoid any potential overlap.

Thank you!

Han.

utf commented 5 months ago

Hi @yanghan234 and @mkhorton. Thanks again for planning to contribute this feature. I don't think anyone else is working on it, so please go ahead and submit a PR when you are ready.

It might be best to submit a WIP PR as soon as you're ready so any issues can be flagged earlier.

gmrigna commented 4 months ago

Actually, Tathagata Biswas (@tatha0003) who is a now postdoc at UCLouvain in my group is working on BSE/GW workflows with ABINIT. In the past, he contributed with VASP workflows based on atomate (https://github.com/cmdlab/pyGWBSE https://www.nature.com/articles/s41524-023-00976-y). We should definitely coordinate our efforts. We also had already another workflow in the past: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.96.155207

yanghan234 commented 4 months ago

Hi Gian-Marco and Tathagata, currently I'm working on implementing a GW workflow with VASP (almost done). It sounds like we're in a great place if you're focusing on GW in abinit at the moment. Also, I'm totally open to teaming up on the VASP GW workflow if you're interested. Let me know what you think!

tatha0003 commented 4 months ago

Hi Han, It would be great to team up for the development of these workflows.