search

cp2k / cp2k-input-tools

Fully validating pure-python CP2K input file tools including preprocessing capabilities
MIT License
45 stars 10 forks source link

Linting errors with a new CP2K keyword #69

Open krystofbrezina opened 1 year ago

krystofbrezina commented 1 year ago

Recently, I came across an unexpected error when using the cp2klint command line tool which clashes with a recently (from version 9.1 onwards) added CP2K keyword PRINT_ATOM_KIND under CP2K_INPUT/MOTION/PRINT/FORCES. Specifically, trying to lint the following MWE input

&MOTION
  &PRINT  
    &FORCES  
      PRINT_ATOM_KIND TRUE  
    &END FORCES  
  &END PRINT  
&END MOTION

raises an invalid keyword error, which ideally should not be the case. Commenting out the problematic keyword in the input removes the error.