> ADF is designed so that it comes with separate executables. The two that I am
> currently interested in are band
> (https://www.scm.com/product/band_periodicdft/
> <https://www.scm.com/product/band_periodicdft/>) and dftb
> (https://www.scm.com/product/dftb/ <https://www.scm.com/product/dftb/>).
Isn't the DFTB code also available elsewhere?
> I was thinking about adding to Open Babel in adfformat.cpp a function called
> ReadBandOutput(), and a function called ReadDftbOutput(), and, as the regular
> ADF output is being read, if it spots the flag in the output that indicates
> that this is output from band, it will call ReadBandOutput(). If it spots the
> flag in the output that indicates that this is output from dftb, it will call
> ReadDftbOutput().
Generally we handle this in the generic "output" format. That is, if you read a
.out or .log file, it attempts to sniff the format type.
So I'd suggest that you create a separate output format for ADF band output and
DFTB - so that people can supply a specific output type if needed. Then edit
outformat.cpp to handle that kind of flag.
-Geoff
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