albgar
commented
6 years ago Hi Vladimir,
Indeed, the offset change is a bug! Maybe it is a fossil from the QE plugin.
Thanks for finding it, and for the refactoring.
Alberto
On 27 Sep 2017, at 17:34, Vladimir Dikan notifications@github.com wrote:
Cosmetic update while I try to understand how things work (specificallly bands). In calculations.siesta we had a lot of spaces mixed with tabs etc.
I wonder what is the purpose of lines 405-409, especially: the_offset = [0 if i == 0. else 1 for i in offset]
Why change offset from [0.5, 0.5, 0.5] to [1 1 1] ?
You can view, comment on, or merge this pull request online at:
https://github.com/albgar/aiida_siesta_plugin/pull/9
Commit Summary
• Refactored calculation.siesta (yapfify) File Changes
• M aiida_siesta/calculations/siesta.py (546) Patch Links:
• https://github.com/albgar/aiida_siesta_plugin/pull/9.patch • https://github.com/albgar/aiida_siesta_plugin/pull/9.diff — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub, or mute the thread.
vdikan
Cosmetic update while I try to understand how things work (specificallly bands). In
calculations.siestawe had a lot of spaces mixed with tabs etc.I wonder what is the purpose of lines 405-409, especially:
the_offset = [0 if i == 0. else 1 for i in offset]Why change offset from [0.5, 0.5, 0.5] to [1 1 1] ?