added typing in lots of io places, added SileSlicer #695
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Added lots of typehints in the code, primarily in the io code base. Changed the way the siesta.stdout siles handle data. They now rely on the SileSlicer and thus can be sliced upon calling. It makes the code a little simpler but also highligted some problems. In particular the problem arise when the return function needs to do different things depending on whether the file is done reading, or not. The defaults for stdoutSileSiesta has changed to read the next entry in the file. This is in contrast to the way it was. It will require users to adapt! the reason for this can be found in the discussion in #586. This streamlines the usage across the different parts of the IO handling. Signed-off-by: Nick Papior <[email protected]>
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #695 +/- ##
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- Coverage 75.68% 75.65% -0.04%
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Files 398 398
Lines 50429 50420 -9
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- Hits 38169 38146 -23
- Misses 12260 12274 +14 ☔ View full report in Codecov by Sentry. |
I think it makes sense, but I won't be able to work on it for a long time. Next week I'm at a conference and then I go on a one month holiday 😅 Also on some other thread I think I commented that there could be two slicers in this case: one for MD step and one for scf step. I don't remember what was the conclusion. |
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And implemented this for read_scf. Now there is a slicer for MD steps in the read_scf cycle. Signed-off-by: Nick Papior <[email protected]>
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@pfebrer no need, I just did it. |
Added lots of typehints in the code, primarily in the io code base.
Changed the way the siesta.stdout siles handle data. They now rely on the SileSlicer and thus can be sliced upon calling. It makes the code a little simpler but also highligted some problems.
In particular the problem arise when the return function needs to do different things depending on whether the file is done reading, or not.
The defaults for stdoutSileSiesta has changed to read the next entry in the file. This is in contrast to the way it was. It will require users to adapt!
the reason for this can be found in the discussion in #586.
This streamlines the usage across the different parts of the IO handling.
@pfebrer I would be interested in your view on whether we could adapt these changes to the
read_scfmethod, i.e. slicing would act on MD indices.isort .andblack .[24.2.0] at top-leveldocs/CHANGELOG.md