Pezhman Zarabadi

icon indicating a website link ezpzbz.github.io icon indicating an email [email protected]

icon company WAE Technologies icon location Oxford, England icon location Principal Data Engineer @elysia-bi

Results 2 issues of Pezhman Zarabadi

🪛 [RFC] Returning index of vbm and cbm

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**Is your feature request related to a problem? Please describe.** Currently, [`eigenvalue_band_properties`](https://github.com/materialsproject/pymatgen/blob/fcb84a1e129da3a3010b9f6b9cf18beddf39f245/pymatgen/io/vasp/outputs.py#L958) does not return the kpoint and eigenvalue index for `vbm` and `cbm`. The former one is already there...

[Improvment] duplicated data selection from `exterema_df`

Hi, I have been using the `ChargeInsertionAnalyzer` class and realized that within the `get_label` function, we first select the desired data with average charge density below the maximum threshold from...