Ceilidh ... Re^2: How to write $HeSS group in output file instead of into the punch

PC GAMESS/Firefly-related discussion club

Re^2: How to write $HeSS group in output file instead of into the punch

Hello Professor Morvillo:

I used a simple configuration file that is loaded before jobs are run to handle the different possible command line options that users may wish to use. �You can view the source code and some limited documentation with the following download link from the Firefly for Mac webpage:

http://classic.chem.msu.su/gran/gamess/macosx/DEVELOPER-CODE-FIREFLY-GUI-MAC.zip

If you have a more elegant or robust way to handle different commandline run options that users may wish to select I would be very keen to read your thoughts or alternative implementation ideas.

I suppose that for my particular little run apps a section of code could be added for post processing after a job has finished execution such as stripping our $VEC and/or $HESS data from the PUNCH file. �For example datagam could be called by adding the proper execution string to the configuration file (datagam -i HESS punchfile) where the punchfile file would be automatically defined by the job run but the datagam execution path would be user provided.

Also, is the punch file using the -stdext switch created with a .pun or .dat file extension? �Earlier version when using the -stdext created the punch file with the trailing .dat extension. �Perhaps this has now changed to the trailing .pun extension upon reading the updated readme for commandline arguments.

Cheers,

Thomas

Fri Mar 20 '09 7:52pm

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