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Improve COFs submission #22

Merged
merged 9 commits into from
Feb 5, 2021
Merged

Improve COFs submission #22

merged 9 commits into from
Feb 5, 2021

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danieleongari
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@danieleongari danieleongari commented Feb 4, 2021

There are 2 problems which need to be fixed:

  1. the CSV files need to be re-loaded in a DataFrame each time, to make the MINT effective.
    It it not a time consuming task, so no worries about efficiency.

  2. pn.widgets.AutocompleteInputfor CIF modifications does not work for manual insertion with options.
    @ltalirz I remember you fixed this problem, but it is still present in my version of panel-0.10.3 (the latest)
    It also remain the issue of loading the cof-frameworks.csv outside the mint_cof_id function, but this is a minor issue that can be fixed if AutocompleteInput would work fine.

There are also a couple of features that are very useful:

  1. Force the duplication in C direction, to fix quickly the problem of ASE recognizing a 2D COFs as 3D and not doing it
  2. Rotate axis to align the layer to xy plane: it is a trivial swap of columns on the P1 structures, but not trivial to implement

@danieleongari danieleongari requested a review from ltalirz February 4, 2021 22:35
@danieleongari danieleongari changed the title fix mint not updated, and manual CIF modifications Improve COFs submission Feb 5, 2021
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ltalirz commented Feb 5, 2021

2. pn.widgets.AutocompleteInputfor CIF modifications does not work for manual insertion with options.

You need to add restrict=False, see the docs

@danieleongari
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You need to add restrict=False, see the docs

Just tested but it is not working...

@ltalirz
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ltalirz commented Feb 5, 2021

You will need a recent bokeh version as well - just updated the requirements.

The panel maintainer did not want me to enforce the latest bokeh version just when installing panel
holoviz/panel#1588

@danieleongari danieleongari merged commit 92754fa into master Feb 5, 2021
@danieleongari danieleongari deleted the fix_submission_mint branch February 5, 2021 16:35
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2 participants