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Dye branch: handling symmetry #12

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BvB93 opened this issue Feb 26, 2019 · 3 comments
Open

Dye branch: handling symmetry #12

BvB93 opened this issue Feb 26, 2019 · 3 comments
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enhancement New feature or request

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@BvB93
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BvB93 commented Feb 26, 2019

Find a way to handle symmetry equivalent configurations.

Option A: Manually mark symmetry equivalent positions. After the dyes have been generated, delete all symmetry equivalent structures based on these patterns in these user-specified positions.
Option B: Find a package which can automatically recognize symmetry, removing the need for manual interference.

@BvB93 BvB93 added the enhancement New feature or request label Feb 26, 2019
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BvB93 commented Feb 26, 2019

Option C: Hybrid between option A & B: manually specifiy the point group, automatically find all symmetry equivalent positions.

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BvB93 commented Feb 27, 2019

Added the find_equivalent_atoms() function, which finds and returns the indices of symmetry equivalent atoms. @JBelic: A potential (start of a) solution for the symmetry problem?

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JBelic commented Feb 27, 2019

Cool. I saw it. It's a good start, I'll make a little change with focus on molecules.

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