Rubén Laplaza

icon indicating a website link https://rlaplaza.github.io/

icon company LCMD EPFL icon location Digital chemist, mostly speaks python.

Results 3 issues of Rubén Laplaza

Periodic support in ASE calculator

5 comment

Hello, I was trying to use the ASE calculator in PBC with XTB using the GFN0-xTB parameters, which seem to work OK for the systems that I am studying. The...

ase

Minor addition

Few minor additions to some core functionalities. Some of them are fully debatable and arguably none of them are really needed whatsoever. Nevertheless, they should not break any backwards compatibility...

Gaussian log file parsing in local_force.py

I think there is a small bug in `local_force.py` that raises an error due to an unforeseen parsing situation in `def _parse_gaussian_log(self, file: str | PathLike) -> None: # noqa:...