what version of quantum espresso is compatible with bandup?

band-unfolding / bandup

BandUP: Band Unfolding code for Plane-wave based calculations

http://www.ifm.liu.se/theomod/compphys/band-unfolding

GNU General Public License v3.0

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what version of quantum espresso is compatible with bandup? #30

Open luciandf opened 2 years ago

luciandf commented 2 years ago

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

stepan-tsirkin commented 2 years ago

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.

luciandf commented 2 years ago

thank you for this! I will try banduppy. How do you install it? Just run the setup.py and it finds the qe install?

stepan-tsirkin commented 2 years ago

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.