|Posted on Tuesday, June 12, 2007 - 7:01 am: |
Job Manager do not managed the jobs
which are executed through WebMO.
I would like to import one of them
and make a new job based on it
so as to to compare the results of such two jobs.
Post Number: 14
|Posted on Tuesday, June 12, 2007 - 9:35 am: |
If you wish to import a job which was run from outside of WebMO, you can use the 'Import Job' menu item under the 'New Job' menu in the Job Manager.
You can import either,
1) A jobs stored on the 'remote' computer, i.e. the WebMO server on which WebMO is installed (use the full path to the job)
2) The computer on which you are running the web browser (browse and select the file, and it will be uploaded)
3) A WebMO archive which has been previously downloaded
Once you have imported the job, you can view the job within the context of WebMO.
|Posted on Wednesday, June 13, 2007 - 10:13 pm: |
Excuse me. I could not imagine that WebMO can
import the jobs which are executed without WebMO.
Suppose that there is a job of remoteMachine/
prevJob/, which includes test1.in and test1.out.
How do I specify the Remote output file to import the job into WebMO?
I tried to:
Neighter returns the error of "Specified file does not exist".
I would like to know how to specify the remote machine.
Please move this question if it is not good for
Post Number: 15
|Posted on Wednesday, June 13, 2007 - 10:30 pm: |
The terminology is a bit confusing:
A "remote" output file is one that located on SERVER on which the web server is running (and WebMO is installed). You specify the file by giving the path to the file (/home/username/ouput.log). This path must exists on the server.
A "local" output file is one located on the CLIENT computer, the one running the web browser. You specify the file by using the 'Browse' button and selecting the file from your hard drive.
It is possible that the SERVER and CLIENT are the same computer. For example, if you installed WebMO onto your linux desktop machine, and accessed it with a web browser on that same machine, the two machines are equivalent. You could use either mechanism.
There is no mechanism to import a job which exists on an a computer which is neither the SERVER nor CLIENT. In this case, simply download the file to your hard drive, and import the local file.
|Posted on Tuesday, May 20, 2008 - 5:07 am: |
I want to make some suggestions for further improvement of the nice Web-Interface:
First improvement is the function to import jobs: It would be nice to have a button to choose which type of job is imported (Hessian, Energy, UV/VIS). This would enable one to see e.g. the UV/VIS spectra / frequence calculation after job import is complete! Now one gets only the energy and bond orders at least in the case of a UV/Vis calculation with PC-Gamess. If the job runs with Web-MO the UV-Vis spectra is shown.
Furthermore, in case of PC-Gamess jobs it would be a great improvement to get after an unsucessfull not-SCF-converged job (after e.g. 30 cycles) the last $VEC group for a new try in the input file (with moread and norb in the guess group). The $VEC-group is often to big to be inserted in the text-field of the browser easily.
The program works already fine, but there is always room for improvement!
Post Number: 41
|Posted on Friday, May 23, 2008 - 9:00 am: |
In theory, WebMO should parse ALL available information in the output file (i.e. spectra, frequencies, etc.) Do you have a copy of the problematic UV-VIS output file? If so please email it to firstname.lastname@example.org, and I will take a look.
I will look into the $VEC suggestion as well. Thanks for the input.