Bálint Aradi

icon indicating a website link https://www.uni-bremen.de/en/lmcqm/b-aradi

icon company University of Bremen icon location Bremen, Germany icon location Computational physicist focusing on scientific software development, quantum mechanical atomistic simulations & machine learning

Results 123 comments of Bálint Aradi

Optional info parameter

This is eventually superseded by #1662, so do not merge it yet.

Optional info parameter

Closing as #1662 had been merged.

Account for updated calculator construction in tblite

It seems, that also tom-f must be updated in order to be able to build with the new tblite version. However, running it with the new tblite version, I get...

License classifiers are deprecated.

You're right, thanks. #50 should fix that. Could you give it a check?

switch to pyproject.toml?

Thanks, you're right. #50 should fix that.

ATQ.DAT not written as output

Thanks a lot for reporting! You're absolutely right, this was actually factored out between release 21.1 and 21.2 when the range separated and the non-range separated versions of the linear...

ATQ.DAT not written as output

OK, thanks for the patch, although a pull request is usually the way to offer code for being merged... :wink: We have now a PR (#1520) which would reintroduce the...

How to build version with gpu acceleration?

You should build DFTB+ from source and set the `WITH_GPU` option in `config.cmake` to `TRUE`. You will need the [MAGMA library](https://icl.utk.edu/magma/).

Spatially Selective Background Charge in Periodic Systems

Dear Kazem, currently, the compensating background charge is provided implicitly via the Ewald summation (to be more precise via the neglect of the singular homogeneous term in the k-space part...

DFTB+ parametrizations for superheavy elements ?

We do not have parameters for such high $Z$ elements. You might create the electronic part (and play around with the various settings) using the parametrization tool `skpar` (https://github.com/dftbplus/skpar). However,...