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Add check to skip parsing of break lines in castep band structure k point paths. #201

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merged 2 commits into from
Mar 3, 2023

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azanre
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@azanre azanre commented Feb 27, 2023

Closes #200 .

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Thanks for this. I'm struggling to find documentation of this feature; it is mentioned in this old docs archive:

https://www.tcm.phy.cam.ac.uk/castep/documentation/WebHelp/content/modules/castep/keywords/k_bs_kpoint_path_castep.htm

but not in the current docs https://www.tcm.phy.cam.ac.uk/castep/documentation/WebHelp/content/modules/castep/keywords/k_bs_kpoint_path_castep.htm

or in the built-in castep -h bs_kpoint_path. So there is little surprise it was overlooked!

Do you have a small sample file that could be used to check this is working as expected, and included in the test suite?

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azanre commented Feb 28, 2023

It's also mentioned in the castep-docs repo, but definitely not easy to find! https://github.com/castep-docs/castep-docs/blob/develop/docs/documentation/Input_Files/cell_file.md
I'll add an example .cell file and write a unit test for it as well

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azanre commented Mar 2, 2023

Unit test added - let me know if any more changes are needed

@ajjackson ajjackson merged commit 77003fd into SMTG-Bham:master Mar 3, 2023
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Looks good to me

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Castep band structure path analyser cannot parse 'break' keyword
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