Feature/ Tags editor to define Kinds in StructureData #410
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Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## main #410 +/- ##
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- Coverage 54.29% 52.58% -1.72%
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Files 17 17
Lines 1978 2069 +91
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+ Hits 1074 1088 +14
- Misses 904 981 +77
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AndresOrtegaGuerrero
requested review from
superstar54
and removed request for
yakutovicha
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@superstar54, can you give this one a review? Thanks! |
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@AndresOrtegaGuerrero Thanks for adding this. It would be very useful for advanced calculation.
Could you add a section to show all tags of all atoms? In this case, the user can make sure the tag is updated successfully.
| selection = string_range_to_list(self.atom_selection.value) | ||
| new_structure = deepcopy(self.structure) | ||
| new_tags = new_structure.get_tags() | ||
| new_tags[selection] = 0 |
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When clearing tags, you set the tag value to 0. It is more like reset , so maybe change clear to reset.
@superstar54 How would you suggest to do the visualisation (Is something i have been wondering) ? Because the system can have a good amount of atoms. |
One option would be only to show the tags of the selected atoms. |
Thank you! Co-authored-by: Xing Wang <xingwang1991@gmail.com>
…dalab-qe into feature/tags_editor
for more information, see https://pre-commit.ci
…dalab-qe into feature/tags_editor
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@superstar54 I just adapted the changes you suggested , let me know. |
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Thanks! I see the tags of selected atoms. Not it shows in one line, e.g.:
Better to make a table like this:
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This PR implements an Editor for the QE App, to enable the user to define extra kinds within a structure. For example if you have a system compose with Fe atoms, you can define Fe1, and Fe2 based on a selection. This editor is intended to facilitated spin polarisation calculations with #409