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tfrederiksen / inelastica

Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT
https://tfrederiksen.github.io/inelastica
GNU Lesser General Public License v3.0
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Tutorial for upcoming CECAM school #62

Closed tfrederiksen closed 3 years ago

tfrederiksen commented 3 years ago

This branch is intended to develop interactive tutorial material based on jupyter-notebooks and sisl for the upcoming CECAM event Advanced school on Quantum Transport using SIESTA:

zerothi commented 3 years ago

just a small comment. I generally advice against using binary files. In this case it probably doesn't matter much. But version controlling binary files is a bit of a mess since each change to a file requires the full file to be stored (rather than small patches). I would change vps to psf file format, if able.

tfrederiksen commented 3 years ago

Thanks for your remarks, @zerothi . I agree this is not optimal, but the binary pseudos are the same ones as used in the Examples/STMimage folder. I am reluctant to try to build the corresponding psf files now from scratch.

zerothi commented 3 years ago

Thanks for your remarks, @zerothi . I agree this is not optimal, but the binary pseudos are the same ones as used in the Examples/STMimage folder. I am reluctant to try to build the corresponding psf files now from scratch.

Ok, you could use the vpsb2asc utility shipped with atom, it translates a vps file to psf file format. No need to get original input files or anything.

tfrederiksen commented 3 years ago

Thanks for your remarks, @zerothi . I agree this is not optimal, but the binary pseudos are the same ones as used in the Examples/STMimage folder. I am reluctant to try to build the corresponding psf files now from scratch.

Ok, you could use the vpsb2asc utility shipped with atom, it translates a vps file to psf file format. No need to get original input files or anything.

Nice. Didn't know about this utility!