Alex Ganose comments

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                                            Alex Ganose

FEATURE: GW workflow with VASP

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...

Atomate2 OpenMM integration & broader classical MD framework

This really is fantastic. Thank you very much @orionarcher. @janosh, once you're happy I think we can merge.

Including VASP surface adsorption flow

Hi @itsduowang, can make sure all your dependencies are up to date? Especially pymatgen.

Including VASP surface adsorption flow

I'm not sure why the relax job is failing. I can't spot anything obvious. It looks like something weird is happening with MAGMOM tag (looking at where the error occurs...

Including VASP surface adsorption flow

Thanks @itsduowang. This looks great to me.

Writing tutorial for high level overview of atomate2 concepts.

Hi @QuantumChemist, thanks for making a start on this. If possible, I would aim to make the tutorial more pedagogical with more emphasis on what the concepts are for rather...

Writing tutorial for high level overview of atomate2 concepts.

Hi @QuantumChemist, this looks perfect. Thank you.

Writing tutorial for high level overview of atomate2 concepts.

This is fantastic. Thank you @QuantumChemist and @JaGeo.

Feat: GW workflow with VASP

Awesome, thanks @yanghan234.

[WIP] Input set tutorial

Hi @JonathanSchmidt1, thanks very much for this. This looks perfect to me. They tutorial will need to be updated based on #854 (the input sets have moved there and some...