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:
Here's a successful example, in the sense that ECCE found that it was a Gaussian 03 file:
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:
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.
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:
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).
+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=$status
Here's a successful example, in the sense that ECCE found that it was a Gaussian 03 file:
CMDSTAT=0
+go+grep "Gaussian 98, Revision" g03.g03out; echo CMDSTAT=$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.
This is dummy text. It is not meant to be read. Accordingly, it is difficult to figure out when to end it. But then, this is dummy text. It is not meant to be read. Period.
ConversionConversion EmoticonEmoticon