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aniSileSiesta #544

Merged
merged 5 commits into from
Mar 8, 2023
Merged

aniSileSiesta #544

merged 5 commits into from
Mar 8, 2023

Commits on Mar 6, 2023

  1. handle empty first line in xyzSile.read_geometry

    @tfrederiksen
    tfrederiksen committed Mar 6, 2023
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  2. enh: introduced sile_read_multiple

    @tfrederiksen
    tfrederiksen committed Mar 6, 2023
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  3. enh: introduced aniSileSiesta

    @tfrederiksen
    tfrederiksen committed Mar 6, 2023
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Commits on Mar 7, 2023

  1. mnt: fixed and simplified some logic in the read_multiple function 

    It should now be able to handle more cases and more easily transfer
data to a required data-structure.

Added an xyz skip function which is much faster than the read_geometry
call.

Changed default all=True for the ANI file.
Changed the suffix for ANI files to be capitalized.

Added a postprocess function for post-processing the data returned
by the read_multiple function. This would enable one to merge stuff etc.

Signed-off-by: Nick Papior <[email protected]>
    @zerothi
    zerothi committed Mar 7, 2023
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Commits on Mar 8, 2023

  1. Merge pull request #2 from zerothi/aniSileSiesta-changes-1 

    mnt: fixed and simplified some logic in the read_multiple function
    @tfrederiksen
    tfrederiksen authored Mar 8, 2023
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