Manuel Pérez Escribano

icon location Spain icon location Chemist. Computational and Theoretical Chemistry student. Data Science enthusiast.

Results 5 comments of Manuel Pérez Escribano

TypeError: __init__() got an unexpected keyword argument 'cluster'

Dear Johannes, Thank you for your detailed answer. I have tried to run my .yaml file and it turns out that it still fails after the interpolation, still saying that...

Constrain or skip of opt in aISS workflow.

Dear @cplett, I am using the precompiled xtb 6.7.0 version and for some reason I do not get the structures_after_gen.xyz file. I thought it had something to do with the...

Issue with the list of symbols and abbreviations

Hi, thank you for your reply! I solved it running it on TexStudio, as pointed in a previous issue, although it did not work for me on Visual Studio Code...

Could not read restart file

Thanks for the trick. The reason why I am interested in such an "iterative" process, and so to add molecules one by one based on previous solutions, is that when...

Could not read restart file

Yes, indeed. This molecule is for a OFET film, so I do not need any solvent but when I do a NPT simulation, I typically see a shrink in volume...