Copy ChemicalSpeciesLabel in generated struct-fdfs

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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Copy ChemicalSpeciesLabel in generated struct-fdfs #52

Closed jonaslb closed 5 years ago

jonaslb commented 5 years ago

This makes Inelastica copy over all the relevant information in generated fdf's, if it was in the input STRUCT.fdf file. This is the case if one uses structures from eg. sisl.