bandup
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band-unfolding
what version of quantum espresso is compatible with bandup?
i am currently finishing up installing software on our computing cluster and I need to know what version of QE should I be installing for bandup to work (I can install several since I am using easybuild)
thank you
the original BandUP was written to be compatible with QE-5.1, which is quite old, and I am not sure if it makes sense to use it nowadays. As the original author @paulovcmedeiros dos not support the project anymore, for me it is also hard to maintain his style of code. So, I would conclude that the support of QE is dead in BnadUP, until there appears an enthusiast to restore it.
QE is supported in the banduppy project, althought htere are some , issues with spin-orbit coupling, which I will fix at some point.
thank you for this! I will try banduppy. How do you install it? Just run the setup.py and it finds the qe install?
You may just pip install banduppy, i think the github version does not differ from pip, but bot completely sure. It does not need to find QE. Just run the script in the directory of the calculation, like in the tutorial.