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Added element X to the elements list in order to support unknown species #1613

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merged 5 commits into from
Jun 7, 2018

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espenfl
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@espenfl espenfl commented May 31, 2018

Can be useful in parsing scenarios when the element is now known, or in cases where one does not explicitly handle atoms (electrons, orbital calculations etc.). It is then also possible to detect element X down the line and request user for additional information or do automatic corrections, if needed.

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codecov-io commented May 31, 2018

Codecov Report

Merging #1613 into develop will increase coverage by 0.02%.
The diff coverage is n/a.

Impacted file tree graph

@@             Coverage Diff             @@
##           develop    #1613      +/-   ##
===========================================
+ Coverage    57.14%   57.17%   +0.02%     
===========================================
  Files          273      273              
  Lines        33773    33773              
===========================================
+ Hits         19300    19309       +9     
+ Misses       14473    14464       -9
Impacted Files Coverage Δ
aiida/orm/data/structure.py 78.21% <ø> (ø) ⬆️
aiida/common/constants.py 100% <ø> (ø) ⬆️
aiida/backends/djsite/db/models.py 75.97% <0%> (+0.88%) ⬆️
aiida/backends/djsite/globalsettings.py 86.84% <0%> (+5.26%) ⬆️

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@DropD DropD requested a review from giovannipizzi June 1, 2018 09:03
@DropD DropD self-assigned this Jun 1, 2018
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DropD commented Jun 1, 2018

@giovannipizzi I don't see a problem with this, but I would like your approval.

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giovannipizzi commented Jun 1, 2018

Indeed it might be sufficient.

Could you also update the docstrings in the same file (for some reason the sentence stops...), and
https://github.com/espenfl/aiida_core/blob/e5b6ab8a25fbce5462be03f5a700d43675378832/aiida/orm/data/structure.py#L229

Great if you could also check the current tests for StructureData, and try to duplicate all of them to use X and check that everything still works

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espenfl commented Jun 7, 2018

Most of the tests duplicated (including ASE test). Tests are successful.

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Thanks!

@giovannipizzi giovannipizzi merged commit f7fe0a4 into aiidateam:develop Jun 7, 2018
@sphuber sphuber mentioned this pull request Jun 7, 2018
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4 participants