Relax condition of atom ordering

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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Relax condition of atom ordering #32

Open tfrederiksen opened 6 years ago

tfrederiksen commented 6 years ago

Currently Inelastica expects the atoms to be ordered in the following blocks:

[buffer-left] (optional)
[electrode-left]
[device]
[electrode-right]
[buffer-right] (optional)

but such constraints are no longer present in transiesta. In a step towards full multiterminal compatibility we could first relax the above for the standard two-terminal setup.