Jimmy Shen

[WIP] Defect: Allow bulk SC calculation to be skipped.

10

## Defect Calcs: Allow bulk SC calculation to be skipped. Upstream changes now allow arbitrary UC Locpots to be used for the Freysoldt correction. https://github.com/materialsproject/pymatgen-analysis-defects/pull/171 So you can just start...

[WIP] Added waveder support

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## Added support to store Wavder objects in pymatgen The `Wavder` object is helpful for a host of optical analysis functions so I'm trying to figure out how to store...

Should `task_label` always match job name?

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This line is causing some problems for me: https://github.com/materialsproject/atomate2/blob/a31b86b1e2f4d1a6665be7764c5cc67673904c91/src/atomate2/vasp/jobs/base.py#L149 This seems to indicate that if the user wants to change the name of a job (ex. adding formulas to the...

CONTCAR -> POSCAR check

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Sometimes the CONTCAR file gets created by VASP but is empty. Not a big problem since we are copying the file first but would be a helpful error message if...

Standardized approach for job checkpoint/restart/continuation

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Hi @mkhorton @davidwaroquiers @mjwen. Agreed that we need a proper discussion about restarting. This is something @jmmshn has opinions about too. I have some ideas for how we could do...

Added Coverage

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# Added pytest coverage report. Still need a coverage token to be set. # Updated requirements files # Some minor fixes to make sure all the tests passed after the...

[Feature Request]: Remove mongogrant dep

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### Problem I think the percentage of people who actually get their credentials from Mongogrant is going to decreasing and most people are just using mongogrant as a shorthand for...

### Code snippet ```python # Content of setup.py from Github's release zip file for 2.0.3 if __name__ == "__main__": setup( name='FireWorks', version="1.9.7", ``` ### What happened? The current content of...