Alex Ganose comments

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                                            Alex Ganose

Output document for large MD output files

Copying across comments from @naik-aakash in #703. > Relax jobs using forcefields fails as the forcefield taskdoc stores all the ionic steps leading to cross the size limit > >...

Output document for large MD output files

Just an update on this, but @gpetretto added an option to store the trajectory as ionic steps or a Trajectory object. If a trajectory object is used, this will automatically...

Standardized approach for job checkpoint/restart/continuation

I wanted to bring this up again. Is this something you have thought about with jobflow-remote @gpetretto @davidwaroquiers? With JFR, we know the amount of time left on the job,...

[WIP] add draft for gruneisen workflow

This looks great. Thanks @JaGeo @naik-aakash and all other contributors.

Atomate2 add-on packages

> Is this a contribution route that should be officially supported? Yes, this is a great idea. We are very happy to support addon packages for atomate2. > I am...

WIP: Vasp ml

Hi @davidwaroquiers, appologies for the delay looking at this. This looks good to me, except the part about the band gap handling. These seems quite heavy handed. I wonder if...

Standardize approach for postprocessing data: use builders?

# Overview I think we should support both. Often you want to be able to use the outputs of flow in a subsequent calculation. E.g., the AMSET flow calculates the...

CONTCAR -> POSCAR check

Thanks for this code @jmmshn. What do you think about adding this as part of the command line utility for atomate2. So the command would be something like: ```bash atm...

Logo for atomate2

This looks great. I might suggest even removing the box and the strap line.