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Structure importers: cannot import the same structure twice. #381

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cpignedoli opened this issue Nov 10, 2022 · 2 comments · May be fixed by #549
Closed

Structure importers: cannot import the same structure twice. #381

cpignedoli opened this issue Nov 10, 2022 · 2 comments · May be fixed by #549
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@yakutovicha @cpignedoli
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v2.2.0

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@cpignedoli
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Suppose I have two importers: "from file" and "SMILES":

If I do the following:

  1. Create a molecule from SMILES C=C, I will obtain the correct C2H4 molecule
  2. After that, I import the file.xyz, and the molecule will be correctly replaced by the uploaded structure.
  3. Then, switching back to SMILES and pressing "Generate molecule" will do nothing because the SMILES string is unchanged.
  4. Modifying the SMILES string to another value (C for instance) correctly provides a new molecule.
  5. Additionally, if I go back to "Import from computer" and re-import the same file. xyz, it will do nothing again. If I import a different file, it will work.

It seems to be related to the traits notification problem. Since the trait somehow keeps the same value it does not notifies the structure update.

Additional observation.

For an unknown reason the information about the change of the structure trait of an importer doesn't go to the input_structure of the manager, even though it should:

aiidalab-widgets-base/aiidalab_widgets_base/structures.py

Line 170 in 035047f

dlink((importer, "structure"), (self, "input_structure"))

@danielhollas
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I think the fix for this is to always assign None to the structure traitlets at the beginning of any structure import / creation operation. Unrelated to this problem, I always found it confusing when the structure is not reset when e.g. the upload or import operation fails.

@cpignedoli cpignedoli mentioned this issue Nov 12, 2022
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@danielhollas danielhollas added this to the v2.0.1 milestone Feb 24, 2023
@yakutovicha yakutovicha modified the milestones: v2.0.1, v.2.1.0 Apr 27, 2023
@unkcpz unkcpz modified the milestones: v2.1.0, v2.2.0 Oct 2, 2023
@danielhollas danielhollas mentioned this issue Jan 22, 2024
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@cpignedoli
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The issue is fixed

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@cpignedoli cpignedoli

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@unkcpz @danielhollas @yakutovicha @cpignedoli