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grimmes ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceVASP outcar
idgrimmes
nameParameters for Grimme's potential
pattern\s*Parameters\sfor\sGrimme\'s\spotential:.*
endPattern\s*
repeat*
xml:basegrimmes.xml

Input ​

  Parameters for Grimme's potential:
         C6(Jnm^6/mol)     R0(A)
   -----------------------------
   Cu       2.740          1.562
   C        1.750          1.452
   H        0.140          1.001
   O        0.700          1.342

Output text ​

xml
<comment class="example.output" id="grimmes">
        <module cmlx:templateRef="grimmes">
            <array dataType="xsd:string" dictRef="cc:elementType" size="4">Cu C H O</array>
            <array dataType="xsd:double" dictRef="v:grimmeC6" size="4">2.740 1.750 0.140 0.700</array>
            <array dataType="xsd:double" dictRef="v:grimmeR0" size="4">1.562 1.452 1.001 1.342</array>
        </module>
    </comment>

Template definition ​

xml
<record repeat="3" />
<record repeat="*" makeArray="true">&#123;A,cc:elementType&#125;&#123;F,v:grimmeC6&#125;&#123;F,v:grimmeR0&#125;</record>
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list" />