Steven Hartman

Hello, The defects package in Pymatgen doesn't seem to be aware of the PBE + U correction terms used in the Materials Project for certain transition metal compounds. Supposing that...

Release schedule?

1

Hello, I noticed that PyProcar hasn't had a release since March 2021, resulting in the pip/conda versions being quite out of date compared to the online documentation. Do you think...

https://github.com/hackingmaterials/atomate/blob/01558e8c3e38470c02bc8b50c0ee3aa6198e5206/atomate/vasp/firetasks/parse_outputs.py#L1128 Hi, The polarization analysis task writes raw_electron_polarization to the database, but not raw_ion_polarization. Looking at the code in parse_outputs.py, I don't think this is the intended behavior, although I'm...

User config selection should have priority

1

Hello, There are currently two ways to set certain configuration variables such as keep_data_order: 1) as a command-line argument, or 2) in the config.json file. However, the way that the...