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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2$\begingroup$ Interesting idea. This could be done for each DFT code. $\endgroup$– Hitanshu SachaniaCommented Nov 7, 2020 at 16:51
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2 Answers
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BURAI 1.3:A GUI of Quantum ESPRESSO
Web link:https://nisihara.wixsite.com/burai
Tutorial link: https://nisihara.wixsite.com/burai/usage
- How to create QE's Input File.
- How to calculate.
- How to create a model
Youtube tutorial: https://www.youtube.com/watch?v=Zvj79g3UiaU&list=PLUhYFZgYOn8fS5zeNNWF66YU1nZuGltjz
By the way, QE has support utilities like pp.x for data analysis.
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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.
