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marvel-nccr / quantum-mobile

A Virtual Machine for computational materials science
https://quantum-mobile.readthedocs.io
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cif2cell missing in QM? #216

Closed stefaan-cottenier closed 1 year ago

stefaan-cottenier commented 1 year ago

While testing Quantum Mobile 23.04.03 in order to use it with a course that starts on Sep 25, I notice that cif2cell is not available any longer. It used to be there in some earlier versions. It is quite convenient to transform cif files into Quantum Espresso input files.

1) Is it possible to get cif2cell back into Quantum Mobile

2) If not possible, or if not possible soon, which procedure do you recommend to get it installed as a user? (this was the default a few years ago, but I remember it was quite easy to mess up the system that way)

Thanks! Stefaan

stefaan-cottenier commented 1 year ago

Well,

pip install cif2cell

seems to work after all. Hence, no big deal. Sorry for bothering...!

ltalirz commented 1 year ago

One thing I would mention is that cif2cell is currently not actively maintained https://github.com/torbjornbjorkman/cif2cell/issues/35 (a new maintainer who uses it could solve that problem rather easily though).

I have never really used cif2cell myself, but I suspect a large fraction of what cif2cell does may already be covered by ase convert and the formats it supports (or could be integrated into that cli)

I'd be interested in a comment by @stefaan-cottenier on that topic.