Austin Zadoks

icon indicating an email [email protected]

icon company Ecole Polytechnique Federale de Lausanne icon location Lausanne, Switzerland icon location Doctoral student in Computational Materials Science at the École Polytechnique Fédérale de Lausanne (EPFL)

Results 4 issues of Austin Zadoks

Add flexibility to `PdosWorkChain`

6 comment

#696

More `PdosWorkChain` flexibility

Currently, the `PdosWorkChain` always runs an `nscf` calculation and both a `DosCalculation` and a `ProjwfcCalculation`. For my use case, I'd like to be able to skip the `nscf` (i.e. proceed...

topic/workflows
type/requested feature
priority/nice to have

Ability to specify an `override.yml` in command-line

3 comment

As Samuel and I are working to understand why Abinit is giving different results from everyone else, it came to me that it would be nice for testing now and...

type/improve
topic/protocol

Adding a `molecule` protocol

6 comment

Samuel and I have been fighting with Abinit to do the H2 and CH3 molecule calculations, and many situations arose where we wished there was some way we could know...

type/improve
question