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Need help to develop datagam.

Solntsev Pasha


So far, I wrote small tool to work with Firefly and Gamess US output and punch files. Unfortunately, current version of Datagam ( so far from my willing to have. I decided to write a library based on ANSI C to work with the two files. Library should be written on pure C, without any extra libraries. Then this library will be implemented into datagam program(or any another program too). Unfortunately, i don't have time right now to work with this library very intensively. I already wrote functions to extract any block of data from PUNCH file like $HESS, $VEC ,... Extract geometries, energy, gradients, for every geometry. Determination smallest gradient. Where are a lot of things that we need to do. The main goal is to make tool, usually console application (datagam) to very quickly work with data on cluster or desktops. If you want participate in this project let me know (pavlo.solntsev at gmail dot com). I will be very appreciate for your help.  

Best, Pavel.

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