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zerothi / sisl-files

Test files and other large files part of the sisl-suite
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Add vibra test files #16

Closed nils-wittemeier closed 3 months ago

zerothi commented 3 months ago

How is it, is this all that is necessary? No other files, no secondary fdf files for the runs?

nils-wittemeier commented 3 months ago

This is all that's needed to test the reading, it is not sufficient to create the input files.

zerothi commented 3 months ago

This is all that's needed to test the reading, it is not sufficient to create the input files.

No, it was more, what is needed to create the full output, is the input fdf all that is required? I am in the process of re-doing the tests repo #14 , I am pretty far, but it would be great if this can just be runned, without doing anything ;) So, is there anything that is missing to fully reproduce the *.vectors file? If not, then fine, I just can't recall if anything needs to be done?

nils-wittemeier commented 3 months ago

Okay... I used a different way of generating the force constant files ...

But I can create the necessary SIESTA input files, or change the example ...

I have everything that's needed for a simple hydrogen chain SZ basis. I think I'll just change it to that and add all necessary files to reproduce the inputs.

zerothi commented 3 months ago

that would be great, a simple thing, with all that is necessary to reproduce, then I'll work through it soonish ;)

nils-wittemeier commented 3 months ago

Okay I updated the example. Is this what you had in mind?

zerothi commented 3 months ago

Yes, this is fine.