This is a list of nice to have features or changes in CP2K that nobody got around to do, yet. They are noted down here so we don't forget about them.
Some of them may be suitable for one or more Google Summer of Code projects.
cp_output_handling.Fsuch that it does not require the input_section. Instead there should be a routine to parse the input section once and store that information into a novel
WRITEstatements were converted into functions calls, one could annotate the output in a standardized way. Such annotations would then allow for parsing the output in a generic fashion.
Allocatables lead to faster code, can not lead to leaks, and are less prone to programming errors. This would be easier with a (not-yet-existing) -Wneedless-pointer warning in gfortran. In order of difficulty :
workmatrices, the assignment to threads should be static.
arnoldishould be independent from data storage format.
dbcsr_api. There should only be one API.
dbcsr_adddoes not check for symmetry.
dbcsr_adddoes not check the “transpose-state”.
dbcsr_copyhas confusing order of arguments.
dbcsr_tracedoes not work with matrices of different symmetries.
dbcsr_adddoes not work with matrices of different symmetries.