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k-vector todos #15

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4 of 5 tasks
Kvieta1990 opened this issue Apr 13, 2024 · 0 comments
Open
4 of 5 tasks

k-vector todos #15

Kvieta1990 opened this issue Apr 13, 2024 · 0 comments
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enhancement New feature or request In progress this is being addressed but is not complete ORNL Bug or need identified/requested by ORNL user/staff

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@Kvieta1990
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Kvieta1990 commented Apr 13, 2024

  • (bug) NiO with space group R-3m and k=(0,0,3/2) with respect to the conventional cell (hexagonal axes). This one doesn't seem to work correctly: when searching high symmetry points, (0,0,3/2) doesn't appear in the list of potential solutions, which suggests there's a bug in either the conventional/primitive cell conversion or the d-spacing calculation.

  • The "HighSymPts & HighSymPaths" option actually searches only HighSymPaths. So we should change the label.

  • replacing the tolerance box with a "List top N results" box, that defaults to show the top 10 results (if there are more than 10, and all results otherwise).

  • isodistort implementation

  • List Avg. \delta(d) and Max. \delta(d) in the table, as well as Avg. \delta(d)/d.

@Kvieta1990 Kvieta1990 added bug Something isn't working enhancement New feature or request labels Apr 13, 2024
@Kvieta1990 Kvieta1990 self-assigned this Apr 13, 2024
@briantoby briantoby removed the bug Something isn't working label Jul 3, 2024
@briantoby briantoby added ORNL Bug or need identified/requested by ORNL user/staff In progress this is being addressed but is not complete labels Sep 14, 2024
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enhancement New feature or request In progress this is being addressed but is not complete ORNL Bug or need identified/requested by ORNL user/staff
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