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korintje avatar korintje commented on August 30, 2024

Thank you for your report.

I have confirmed that placing the comment in a specific location in dftb_in.hsd causes the issue you pointed out.
Just calling hsd.load(HSD_FILENAME) like the following short script causes the error.

import hsd
hsdinput = hsd.load("dftb_in.hsd")

Therefore, I suppose there is nothing I can do on the script side so far.
I think we need to fix the hsd library.

from dftbplus_restarter.

bhourahine avatar bhourahine commented on August 30, 2024

I've raised an issue on the library side at:
dftbplus/hsd-python#27

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