debug iterdict function for generate cp2k input #603
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Sorry I missed this PR from last year. i can't see why the pr fail the unittest. That is weird. @ChiahsinChu |
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The original
iterdictfunction used for generating CP2K input finds the place for inserting a new string bylist.index(object). This method fails when there are two identical keywords/section names in the input file (but at different levels). For example, there are manyPRINTsections available in CP2K, which cannot be printed out correctly with the originaliterdictfunction.In the modified version, I replace the Arg flag with loop_idx for recording the exact positions where the new string should be inserted (from the end of the list).
A minor change in the
make_cp2k_inputfunction is made correspondingly.