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zerothi / sisl-files

Test files and other large files part of the sisl-suite
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Separate directories for ORCA files #12

Closed tfrederiksen closed 5 months ago

tfrederiksen commented 5 months ago

I suggest to reorganize the orca files into separate directories for each system/calculation.

I'll prepare a separate PR for sisl after this gets in.

tfrederiksen commented 5 months ago

Shall I include this change in https://github.com/zerothi/sisl/pull/722 or as a separate PR?

zerothi commented 5 months ago

Separate, please :)

tfrederiksen commented 5 months ago

OK :)

zerothi commented 5 months ago

Thanks @tfrederiksen, I already transitioned in sisl the directories!

zerothi commented 3 months ago

@tfrederiksen I am currently working on #14, I am getting nearer the end ;) However, I don't know how to run orca stuff, could you provide some details on how to run orca, and also, the necessary input files for the 3 tests?

tfrederiksen commented 3 months ago

Sorry, I lost track of these threads. I'll try to localize the inputs and get back to you over the next days.

zerothi commented 3 months ago

Thanks!