Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

added typing in lots of io places, added SileSlicer #695

Merged
merged 2 commits into from
Mar 1, 2024
Merged

added typing in lots of io places, added SileSlicer #695

merged 2 commits into from
Mar 1, 2024

Commits on Mar 1, 2024

  1. added typing in lots of io places, added SileSlicer 

    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]>
    @zerothi
    zerothi committed Mar 1, 2024
    Configuration menu
    Copy the full SHA
    862e55d View commit details
    Browse the repository at this point in the history

  2. enabled custom check_empty for SileBound 

    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]>
    @zerothi
    zerothi committed Mar 1, 2024
    Configuration menu
    Copy the full SHA
    0ba8d68 View commit details
    Browse the repository at this point in the history