custodian

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## Context The `LargeSigmaHandler` for VASP calculations tries to ensure that the energy contribution to the electronic free energy due to Fermi-level smearing ("smearing entropy") is not in excess of...

esoteric-ephemera

[WIP] Add a VASP handler for too high NBANDS

6

## Summary Closes #224. If NBANDS is set to an unphysically high value, the resulting electronic structure properties can be completely erroneous. This is becoming more of a problem lately...

Andrew-S-Rosen

enable using `check` functions on gzipped files for VASP

2

## Summary Use methods from `monty` to enable usage of the `check()` functions in Custodian handlers/validators on compressed files. This is (primarily) meant to enable us to use Custodian handlers/validators...

matthewkuner

Introduce a rule for too high NBANDS

7

When modeling very small systems (e.g. a single CO molecule in a box) with VASP, if `NBANDS` is too large, the electronic structure (e.g. the DOS) can be completely unphysical....

Andrew-S-Rosen

VASP handler needed for `ERROR: there must be 1 or 3 items on line 2 of POSCAR`

2

### Email (Optional) _No response_ ### Version 2023.7.22 ### Which OS(es) are you using? - [ ] MacOS - [ ] Windows - [x] Linux ### What happened? There is...

Andrew-S-Rosen

Specifying both GGA and METAGGA tags in VASP

11

Introduce custodian handler to ensure that both GGA and METAGGA are not included in INCAR on VASP runs. See: [https://github.com/materialsproject/atomate2/issues/453](url) for more detailed information and examples Specifying both GGA and...

esoteric-ephemera

VASP command with more than 1 line

8

It's currently not possible to use a VASP (or Lobster) command including more than 1 line (e.g., to change the number of threads within one job script). I did not...

JaGeo

AliasingErrorHandler checks for 'brmix'

3

The AliasingErrorHandler checks for a 'brmix' error, but this error is not in the error_msgs dictionary. https://github.com/materialsproject/custodian/blob/202b941ab9c5d8fc3b9b9e5bb26a9e280ba1e0ea/custodian/vasp/handlers.py#L789C30-L789C30

xivh

Bug: Command line argument 'vasp_gam' was not understood.

4

When reporting bugs/issues, please supply the following information. If this is a feature request, please simply state the requested feature. ## System * Custodian version: 2023.6.5 * Python version: 3.9.16...

ryotatomioka

Caching parsed files

3

In most of the handlers and validators the same output files are parsed in the `check` and/or in the `correct` methods. For VASP they are mainly the vasprun.xml and OUTCAR...

gpetretto