grimmes

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

VASP outcar

id

grimmes

name

Parameters for Grimme’s potential

pattern

\s*Parameters\sfor\sGrimme\’s\spotential:.*

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

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

Template definition

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