WebMO templates

The following are WebMO job templates developed in iOpenShell to facilitate job submission of some common calculations. If you would like to share your templates on this page, please email them to iopenshell@gmail.com.

There are multiple ways of adding the templates to your WebMO installation:

  1. Admin can add the templates to qchem.tmpl located in the {cgiBase}/interfaces directory. These will be globally accessible to all users. (Note that this file will be overwritten during WebMO upgrade, however a copy of the original file will be saved in the same directory).
  2. Individual users can add custom templates by creating qchem.tmpl in their own WebMO directory, {userBase}/{username}, provided they have access to this directory.
  3. Individual users can add custom templates via the WebMO interface (Utilities → Edit Job Templates)

NOTE: In cases where the templates contain variables which are not defined in WebMO, those variables should be defined either through WebMO's “Template Manager” or by placing a file named qchem.vars in the {cgiBase}/interfaces (or in user's {userBase}/{username}) directory. The file qchem.vars should contain the following information:

Variable description
Variable name
Type (Text, Checkbox, or Drop-down)
Default value
Options (comma-delimited)

For example:
"EOM EE States" text "EOM_EE_STATES" "" ""
(note that the last two fields have been left blank in this example)

The syntax of job template files is described in online documentation that may be accessed from any Help button. Scroll down to the bottom of the help page, click on the 'Program' link, and then click on the 'Creating job templates' link.

Download templates: