I know that this is quite general. But we have all written code for processing output files from various dft codes. The functionality of which, may range from analysing time traces to finding transitions from the band structure. It could be nice if they could be shared here as snippets themselves or as github repo links. This would be helpful for people who would need them and at the sametime provide a different way of looking at things in terms of writing code for post-processing.

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    $\begingroup$ Interesting idea. This could be done for each DFT code. $\endgroup$ Nov 7, 2020 at 16:51

2 Answers 2



By the way, QE has support utilities like pp.x for data analysis.


AiiDA plugin for Quantum ESPRESSO

The aiida-quantumespresso plugin contains fairly advanced parsing capabilities of the output of various QE executables, all written in Python. See the parsers subdirectory.

Part of the parsing is interleaved with AiiDA-specific data structures but you should be able to reuse much in other contexts as well.


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