MPWorks

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@tschaume should ensure that @xhqu1981 merges his NMR stuff upstream. Even though MP production is transitioning to atomate, we should ensure @xhqu1981's fork is consistent with upstream.

dwinston

EoS thermal workflow files added to current version of MPWorks. New EoS thermal workflow files: workflows/snl_to_wf_eos_thermal.py firetasks/eos_thermal_tasks.py Lines added to drones/mp_vaspdrone.py at lines 252 to 254

ctoher

DO NOT MERGE: Request for code review Initial attempt at workflow and firetask for GIBBS equation of state package for thermal properties are in the files mpworks/workflows/snl_to_wf_eos_thermal.py and mpworks/firetasks/eos_thermal_tasks.py

ctoher

ImportError: cannot import name MPVaspInputSet

5

After updates to pymatgen.io.vasp.sets, lpad commands to run or modify workflows seem to encounter the following errors. Also some of the input parameter yaml files in pymatgen.io.vasp (such as MITVaspInputSet.yaml,...

harklee

ImportError: cannot import name PMGJSONEncoder

4

I was able run the example job in the mpworks folder with previous versions. But the recent version is giving me the above mentioned error? It seems like the class...

matk86

zopen location changed.

1

## Error: from mpworks.drones.signals import VASPInputsExistSignal, \ File "/global/u1/m/mbkumar/bm_vaspdefects/codes/MPWorks/mpworks/drones/signals.py", line 5, in from pymatgen import zopen bug fix is from monty.io import zopen

mbkumar

Firework error after deleting the LDAU check in snl_to_wf.py

1

Hello Anubhav, After deleting the LDAU check to add LDAU firework in snl_to_wf.py, I am getting the following error. I am printing out the links list and fireworks list Links...

mbkumar

Need a way to kill/cancel jobs.

shyuep

I would like to be able to see console output update in a key during Fireworks runs.

shyuep

For MP runs, the MaterialsProjectVaspInputSet should be set as the default input set for custodian. Right now, it is set as the MITVaspInputSet. This generally does not affect runs if...

shyuep