SMTG-Bham / sumo

Heavyweight plotting tools for ab initio calculations
https://smtg-bham.github.io/sumo/
MIT License
201 stars 80 forks source link

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

Closed azanre closed 1 year ago

azanre commented 1 year ago

Closes #200 .

ajjackson commented 1 year ago

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?

azanre commented 1 year ago

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

azanre commented 1 year ago

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

ajjackson commented 1 year ago

Looks good to me