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zerothi / sisl

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
https://zerothi.github.io/sisl
Mozilla Public License 2.0
201 stars 60 forks source link

Reading fhiaims matrices #580

Open zerothi opened 1 year ago

zerothi commented 1 year ago

Describe the feature

Enable reading fhiaims matrices:

cescorihuela commented 4 months ago

Hi! I wanted to ask about the status of this issue, as I would find the features very interesting. Thanks!

zerothi commented 4 months ago

Hi, as of now we haven't really started, we miss somebody with intricate knowledge of aims, and with time to play and help during the development of the interface. Any help is much appreciated!

cescorihuela commented 4 months ago

Well I’d be very happily jumping into it. I have experience building interfaces but not with fhiaims specifics (nor sisl). I’ll have a look as well, thanks for the quick answer!

zerothi commented 4 months ago

Well I’d be very happily jumping into it. I have experience building interfaces but not with fhiaims specifics (nor sisl). I’ll have a look as well, thanks for the quick answer!

It's mainly aims help, how aims writes out stuff that we need help with ;)

mcamarasa commented 4 months ago

Hi, could you specify a bit more what you would need from FHI-aims? :)

zerothi commented 4 months ago

Hi, could you specify a bit more what you would need from FHI-aims? :)

I basically need a way to read the Hamiltonian, fermi level, the geometry and basis set information from aims output files. The files could be binary files or anything similar.

mcamarasa commented 4 months ago

Maybe I could help with this.

zerothi commented 3 months ago

Maybe I could help with this.

That would be great!