Conversion Software

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Greetings ,
My name is Zach, and I am working on a perl script that will convert GAMESS input files to NWChem input files (and vice-versa). I have the GAMESS portion working, but was wondering if someone could guide me a bit on how to read in one of the binary files that is created by NWChem. I don't know FORTRAN, but I am willing to learn, if need be. I have the source downloaded, and have been reading /src/ddscf/vectors.f, and /src/ddscf/vectors_inp.f.

Thank you for your time,
Zach


P.S. Basically, I just need to know how the data is stored inside the binary file.

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Zach,

The code in the contrib directory of NWChem could help. There is a directory mov2asc which has code to convert a binary vector file to asc and visa versa.

Thanks,

Bert


Quote:Zminer Dec 14th 3:08 pm
Greetings ,
My name is Zach, and I am working on a perl script that will convert GAMESS input files to NWChem input files (and vice-versa). I have the GAMESS portion working, but was wondering if someone could guide me a bit on how to read in one of the binary files that is created by NWChem. I don't know FORTRAN, but I am willing to learn, if need be. I have the source downloaded, and have been reading /src/ddscf/vectors.f, and /src/ddscf/vectors_inp.f.

Thank you for your time,
Zach


P.S. Basically, I just need to know how the data is stored inside the binary file.


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