undo change of filenames

[tfrederiksen]

Filenames in the orca tests were (accidentally?) changed from .output to .out in da3c29b, not consistent with the sisl-files repo. This branch reverts the change.

[zerothi]

Ah, I should have caught that.
We should probably retain one of them since the code should be able to handle various codes output by testing their read_ routines.

My main motivation is that future codes will in most cases have an out file type. And in that case sisl should be able to handle them by figuring out which one is the file-type. Currently it does this by running some of the read_* methods of the sile and if they fail, so will the Sile type, removing it from the eligible siles.

I.e. here it is needed to ensure that orca siles are in fact returned. And we should strive to not use specific file extensions unless the code it-self explicitly does so. Will orca always write these .output files, or is it the user who pipes to output files?

[tfrederiksen]

Will orca always write these .output files, or is it the user who pipes to output files?

It is the user who pipes to some file (and thus no standard name).

[tfrederiksen]

Wouldn't be more conventional to call these files stdout?

[tfrederiksen]

Note that the vasp OUTCAR is not stdout, but a fixed file it always produces. Additionally, VASP also generates stdout.

[zerothi]

Yes, thanks for that. From my understanding the outcar and stdout is somewhat similar, no?

[tfrederiksen]

Yes, thanks for that. From my understanding the outcar and stdout is somewhat similar, no?

Not really, stdout only gives some brief info on the iterations (scf energies, optimization steps, etc).

[tfrederiksen]

I have added some stdout examples in zerothi/sisl-files#7.

[zerothi]

Great, probably some cleanup in that file then ;)