610. Opening G09 output files in ECCE. A rough method

Update: Note that one thing that's not recognised at the moment are the MOs. Somehow I don't think that should be too difficult. Likewise, I think one should be able to import nwchem files by a little bit of editing like below.

Original post:
When opening a gaussian output file with the ECCE viewer:
* a symlink to the file is put in a subdirectory of /tmp
* the file is parsed for indications as to what the file type is:

+go+cd /tmp/ecce_me/jobs/Gaussian03__HEa24c
+go+ln -s /home/me/calcs/test/Outputs/g03.g03out g03.g03out; echo CMDSTAT=$status
CMDSTAT=0
+go+grep "Gaussian 98, Revision" g03.g03out; echo CMDSTAT=$status
CMDSTAT=1
+go+grep "Gaussian 94, Revision" g03.g03out; echo CMDSTAT=$status
CMDSTAT=1
+go+grep "Gaussian 03, Revision" g03.g03out; echo CMDSTAT=$status
CMDSTAT=1
+go+grep "%begin%input" g03.g03out; echo CMDSTAT=$status
CMDSTAT=1
+go+grep "%begin%input" g03.g03out; echo CMDSTAT=$status
CMDSTAT=1
+go+grep "Northwest Computational Chemistry Package" /home/me/test/Outputs/g03.g03out; echo CMDSTAT=$status

That's easy enough to fool by simply putting a Gaussian 03 line in the output (assuming that the G09 and G03 output are similar enough).

Here's a successful example, in the sense that ECCE found that it was a Gaussian 03 file:

CMDSTAT=0
+go+grep "Gaussian 98, Revision" g03.g03out; echo CMDSTAT=$status
CMDSTAT=1
+go+grep "Gaussian 94, Revision" g03.g03out; echo CMDSTAT=$status
CMDSTAT=1
+go+grep "Gaussian 03, Revision" g03.g03out; echo CMDSTAT=$status
 Gaussian 03, Revision
CMDSTAT=0
+go+if (-w /tmp/ecce_me/jobs/Gaussian03__7491Sb) echo TRUE
TRUE
+go+echo $PATH; echo CMDSTAT=$status
Word too long.
+go+if (-x Gaussian-03.expt) echo TRUE
+go+exit; echo GOODBYE
exit; echo GOODBYE

However, it fails to detect that Gaussian-03.expt is present and executable (both of which are true).

[SOLUTION]

To sort that out and to enable G09 detection, edit apps/data/client/cap/Gaussian-03.edml:

465   <output mimetype="chemical/x-gaussian03-output" type="parse" verifypattern="Gaussian 09, Revision">g03.g03out</output>
466   <output mimetype="chemical/x-gaussian-03-output" type="parse" verifypattern="Gaussian 09, Revision">g03.out</output>
467   <output mimetype="chemical/x-gaussian03-output" type="parse" verifypattern="Gaussian 03, Revision">g03.g03out</output>
468   <output mimetype="chemical/x-gaussian-03-output" type="parse" verifypattern="Gaussian 03, Revision">g03.out</output>
..
480   <importer>${ECCE_HOME}/scripts/parsers/Gaussian-03.expt </importer>

Your G09 files should now open properly (most of the time).

My ecce_env is fine and my runtime_setup.sh file is called by bash, but somehow it wouldn't find the Gaussian-03.expt file. Maybe it has something to do with the use of csh -f

NOTE that the file isn't imported -- it's just opened. It would've been nice if you could actually import the calculation into ECCE. Still, being able to view it is a nice start.