"Out" format

Over the weekend, I wrote up a “draft” of a generic output file
parser. It claims to read any file with extension .out, .log, or .dat.
It then uses strings in the file (usually in the first few lines) to
deduce the file type.

Right now, it should support:

  • MOPAC output
  • Jaguar output
  • ADF output
  • Gaussian output
  • GAMESS-US output
  • Q-Chem output
  • MPQC output
  • NWChem output

As far as I know, that’s a complete list of file formats currently
supported by Open Babel 2.2 which can possibly generate files ending
in .dat, .log, or .out extensions.

Are there others? If so, can I have an example file to find
appropriate strings? This is a first step towards “magic” file typing
in Open Babel.

Thanks,
-Geoff

On Mon, Dec 15, 2008 at 10:59:41AM -0500, Geoffrey Hutchison wrote:

Over the weekend, I wrote up a “draft” of a generic output file
parser. It claims to read any file with extension .out, .log, or .dat.
It then uses strings in the file (usually in the first few lines) to
deduce the file type.

Right now, it should support:

  • MOPAC output
  • Jaguar output
  • ADF output
  • Gaussian output
  • GAMESS-US output
  • Q-Chem output
  • MPQC output
  • NWChem output

As far as I know, that’s a complete list of file formats currently
supported by Open Babel 2.2 which can possibly generate files ending
in .dat, .log, or .out extensions.

Are there others?

Well, I think “*.out” is generally a popular extension for outputs of
quantum chemistry program output, even if the package in question might
have a different extension/output filename by default. E.g. psicode
uses “output.dat” if no output file is specified via options, but I
guess most users will use a “foo.out” file to destinguish their
outputs…

If so, can I have an example file to find appropriate strings?

MOLPRO would come to my mind, something I would like to have OpenBabel
support for anyway, but never got around doing it. I guess the string
"PROGRAM SYSTEM MOLPRO" is unique and guaranteed to be in the output.

This is a first step towards “magic” file typing in Open Babel.

That’d be awesome!

Michael