ioChem-BD

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setup ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourcexTB log
idsetup
nameSetup section
pattern\s+:\s+SETUP\s+:.*
endPattern\s*
xml:basesetup.xml

Input

          ...................................................
          :                      SETUP                      :
          :.................................................:
          :  # basis functions                   6          :
          :  # atomic orbitals                   6          :
          :  # shells                            4          :
          :  # electrons                         8          :
          :  max. iterations                   250          :
          :  Hamiltonian                  GFN2-xTB          :
          :  restarted?                       true          :
          :  GBSA solvation                  false          :
          :  PC potential                    false          :
          :  electronic temp.          300.0000000     K    :
          :  accuracy                    1.0000000          :
          :  -> integral cutoff       0.2500000E+02      :
          :  -> integral neglect      0.1000000E-07      :
          :  -> SCF convergence       0.1000000E-05 Eh   :
          :  -> wf. convergence       0.1000000E-03 e    :
          :  Broyden damping             0.4000000          :
          :  net charge                          0          :
          :  unpaired electrons                  1          :
          ...................................................

Output text

xml
<comment class="example.output" id="setup">
        <module cmlx:templateRef="setup">
            <scalar dataType="xsd:integer" dictRef="cc:charge">0</scalar>
            <scalar dataType="xsd:integer" dictRef="xtb:spinPolarization">1</scalar>
            <scalar dataType="xsd:string" dictRef="cc:method">GFN2-xTB</scalar>
        </module>
    </comment>

Template definition

xml
<templateList>  <template id="charge" pattern="\s*:\s*net\s*charge.*" endPattern=".*">    <record>\s*:\s*net\s*charge&#123;I,cc:charge&#125;.*</record>
        </template>  <template id="spin" pattern="\s*:\s*unpaired\selectrons.*" endPattern=".*">    <record>\s*:\s*unpaired\selectrons&#123;I,xtb:spinPolarization&#125;.*</record>
        </template>  <template id="hamiltonian" pattern="\s*:\s*Hamiltonian.*" endPattern=".*">    <record>\s*:\s*Hamiltonian&#123;A,cc:method&#125;.*</record>
        </template>
    </templateList>
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />