Q-Chem form.xml

From UGP-Wiki

1 Example File
2 Images
- 2.1 First Page (Main Page)
- 2.2 Second Page (REM)

[edit] Example File


<?xml version="1.0"?>

<app name="Q-Chem">

<heading>
  <title>Q-Chem Quantum Chemistry Input Page</title>
  <text>Q-Chem is  a modern ab initio electronic structure program, that
        is capable of performing first principles calculations on both the
        ground and excited states of molecules.
  </text>
  <prompt url="http://www.q-chem.com">Check out the Q-Chem Web Site</prompt>
</heading>

  <string id="title">
    <about>
      <label>Title for this run</label>
    </about>
    <default>Q-Chem</default>
    <cols>40</cols>
  </string>

  <pulldownmenu id="moleculeSpecification">
    <about>
       <label>How the Molecule will be Specified.</label>
       <description> You are required to provide a molecule description. You
           must either provide the description by filling it into this form
           or, if your molecule description is already in a file, you can
           specify the name of that file here.
       </description>
    </about>

    <value>In the form</value>
    <value>From a file</value>
  </pulldownmenu>

<group id="readMolecule" layout="vertical">
  <about>
    <label>Read Molecule Description from a File</label>
    <description>Select the file on the target cluster which contains
        the description of your molecule.
    </description>     
    <enable element="moleculeSpecification" value="From a file"/>
  </about>

  <fileselector id="readFile" requiredIfVisible="readMolecule">
     <about>
       <label>Molecular Description File Name</label>
     </about>
  </fileselector>

</group>

<group id="molecule" layout="vertical">
  <about>
    <label>Molecule Description</label>
    <enable element="moleculeSpecification" value="In the form"/>
  </about>

       <number id="charge">
               <about>
                       <label>Charge:</label>
               </about>

               <min>-50</min>
               <max>50</max>
               <default>0</default>
               <cols>1</cols>
          <preset value="-3"></preset>
          <preset value="-2"></preset>
          <preset value="-1"></preset>
          <preset value="0"></preset>
          <preset value="1"></preset>
          <preset value="2"></preset>
          <preset value="3"></preset>
       </number>

       <number id="multiplicity">
         <about>
             <label>Multiplicity:</label>
         </about>

               <min>0</min>
               <max>10</max>
               <default>1</default>
               <cols>1</cols>
           <preset value="0"></preset>
           <preset value="1"></preset>
           <preset value="2"></preset>
           <preset value="3"></preset>
       </number>

  <textarea id="coordinates" requiredIfVisible="molecule">
     <about>
       <label>Coordinates:</label>
       <description>A list of the form: atom x y z.  See Q-Chem manual for additional 
            formatting options.  Do NOT leave any trailing whitespace.
       </description>
     </about>
     <cols>40</cols>
     <rows>10</rows>
     <default></default>
  </textarea>

</group>

<page id="REM">
 <group layout="vertical">
   <group id="rem" layout="vertical">
     <about>
       <label>General Q-Chem Processing Options for This Job</label>
     </about>

          <group id="basis_input" layout="horizontal">

            <pulldownmenu id="basis_set">
               <about>
                 <label>Basis:</label>
               </about>

                  <value>STO-2G</value>
                  <value>STO-3G</value>
                  <value>STO-6G</value>
                  <value>3-21G</value>
                  <value code="GEN">User Generated</value>
                  <value>Mixed</value>
            </pulldownmenu>

                                <pulldownmenu id="basis_diffusion">
                                       <value></value>
                                       <value>+</value>
                                       <value>++</value>
                               </pulldownmenu>

                               <pulldownmenu id="basis_polarization">
                                       <value></value>
                                       <value>*</value>
                                       <value>**</value>
                               </pulldownmenu>
         </group>
                                 
    </group>
 </group>
</page>

<howtorun>
   <arguments placement="front">
       <filename tag="" placement="2"/>
   </arguments>
</howtorun>

</app>

[edit] Images

The following two images show the pages created by the above Q-Chem_form.xml example
Notice how each page is contained in a separate tab, and both tabs are contained in the "Input Generator" tab