Conversion Software

Just Got Here

8:08:27 AM PST - Tue, Dec 14th 2010
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.

Forum Vet

3:56:18 PM PST - Tue, Jan 11th 2011
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.