grimmes

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source VASP outcar
id grimmes
name Parameters for Grimme’s potential
pattern \s*Paramete rssforsGrimme’sspotential:.*
endPattern \s*
repeat *
xml:base grimmes.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.

<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.

<record repeat="3" />
<record repeat="*" makeArray="true">{A,cc:elementType}{F,v:grimmeC6}{F,v:grimmeR0}</record>
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list" />