Hi Geoff,
So, I know that there is an ADF reader in Open Babel, although it looks
like it is only specifically for the molecular part of ADF.
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/) and dftb (
https://www.scm.com/product/dftb/).
Unfortunately, this makes the formatting a little confusing because
although they are all part of ADF, the different executables have different
formats for their outputs.
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().
Let me know what you think about this design.
Patrick
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