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* See discussion at https://github.com/materialsproject/custodian/issues/126 * DriftErrorHandler could be removed from the default handler set * The drone could add a warning if drift > ediffg force convergence criterion

mkhorton

This is for @shyuep 's group. Can the FEFF parsing be converted to a Drone that can: - ingest any kind of FEFF calculation including extra files such as `custodian.json`...

shyamd

VASP Drone and `onsite_density_matrix` causing large document sizes

2

I have seen an example of a calculation (~200 atoms, ~50 SCF steps) where the task document size goes past 16 MB -- the vast majority of this due to...

mkhorton

Add setup hint for Atlas users: ssl: true + authsource: admin needed in my_launchpad.yaml

1

Would it be possible to add a note to the `my_launchpad.yaml` section of [setup docs](https://atomate.org/installation.html) notifying users of MongoDB Atlas that passing the connection test ```sh lpad -l config/my_launchpad.yaml reset...

janosh

Atomate in offline mode

3

Hi all, I am trying to run atomate in the offline mode. I know it is not supported anymore but I think it is very useful for clusters where there...

JaGeo

Duplicate defaults in atomate

26

Currently atomate has a lot of default values for parameters in the input sets that are already defined in pymatgen. It would be good to remove those from atomate so...

shyamd

Default POTCAR settings for Lanthanides not compatible with Hybrid DFT

5

Trying to run a hybrid calculation on a systems containing Lanthanide elements (specifically Dy and Er) I ran into an error: ``` internal error in SET_CORE_WF: core electrons incorrect ```...

utf

When setting a custom POTCAR functional, it does not seem to pass to a child firework. See this minimal example: ``` static_fw = StaticFW(struc, vasp_input_set_params={"user_potcar_functional": "PBE_54"}) nscf_fw = NonSCFFW(parents=[static_fw]) ```...

rwoodsrobinson

## Summary Integration of CP2K into the atomate framework. This WIP PR is here so that maintainers can have a sense of what I'm proposing to add. New firetasks, fireworks,...

nwinner

Structure Optimization may not be converged with respect to kpts

1

I think we've somewhat known about this, but it can crop up in unwanted ways. Currently, even with the double relaxation, we don't update the kpts for the new volume...

shyamd