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Castep band structure path analyser cannot parse 'break' keyword #200

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azanre opened this issue Feb 27, 2023 · 0 comments · Fixed by #201
Closed

Castep band structure path analyser cannot parse 'break' keyword #200

azanre opened this issue Feb 27, 2023 · 0 comments · Fixed by #201

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@azanre
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azanre commented Feb 27, 2023

In castep the 'break' keyword can be used to specify a jump from one point in k space to another when providing a band structure path. This causes an error in the sumo special k point label finder as the line structure cannot be separated into a tuple of k space coordinates. A simple workaround would be to check if a line in the k point path contains 'break' and ignore such lines.

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