From: Adam T. <a-t...@st...> - 2007-09-04 16:10:21
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>> When "INPUT FILE" is found, it checks for scftargets as I figure all >> calculations, finished or not, should have scftargets set. If so, it >> logs a warning and skips to the end of the file. Sound reasonable? > > Maybe you should raise an Exception? I think our policy should be to > not handle these files at all, and let the user know this. Otherwise, > it will pass silently (except for the warning) through cclib...what do > you think? Won't this just cause the parser to fail? I think we should have it exit "sanely" by printing a warning/error message and skipping to the end of the file. cclib's default loglevel is INFO, so this information will be printed, and the results of the first calculation will still be available. Adam |