Getting StartedWebMO presents the user with a list of pre-defined jobs for each of the various computational engines. These jobs are defined in a template file (*.tmpl), located in the <cgiBase>/interfaces directory. For example, pre-defined Gaussian jobs can be found in gaussian.tmpl. This file can be edited or amended to customize or add additional capabilities to WebMO. Jobs defined in this location are available to every WebMO user.
User Templates (WebMO Pro only)
Each template file is divided into sections, separated by a line of equal signs (=). The first line of each section contains the name of the job, for example "Geometry Optimization". The remainder of the section makes up the contents of the input file which is fed to the appropriate computational engine.
For example, the following is an excerpt from a Gaussian template
#$outputMode $theory/$basisSet OPT FREQ $additionalKeywords
Assuming that the user chose normal output mode, HF theory, the 3-21G basis set,
and no additional keywords, this line would be interpreted as
#N HF/3-21G OPT FREQ
The following is a list of the most common variables variables. Other variables are defined on the 'Job Options' and 'Advanced Options' pages for each computational engine.
The WebMO template system use the Template Toolkit library to evaluate condition statements, as well as other powerful constructs, such as loops, etc. Full documentation on how to use these features, as well as the syntax for these conditional statements is rather simple, and available online at: Template Toolkit Homepage.
ExamplesThe pre-defined jobs found in the default template files provide many examples of these concepts. These template files (*.tmpl) can be found in the <cgiBase>/interfaces directory. These should provide a vast number of examples for the user who wishes to develop their own set of job templates.