enthalpy

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source CASTEP log
id enthalpy
name Enthalpy energy
pattern \s*LBFGS:\sFinal\sEnthalpy\s*=.*
endPattern \s*
endOffset 0
xml:base geomopt/enthalpy.xml
Input
LBFGS: Final Enthalpy     = -1.36275451E+003 eV
LBFGS: Final bulk modulus =      70.56950 GPa
Output text
<comment class="example.output" id="enthalpy">
        <module cmlx:templateRef="enthalpy">
            <scalar dataType="xsd:double" dictRef="ca:enthalpy" units="nonsi:electronvolt">-1.36275451E+003</scalar>
            <scalar dataType="xsd:double" dictRef="ca:bulkmodulus" units="nonsi:Gpascal">70.56950</scalar>
         </module>
    </comment>
Template definition
<record>\s*LBFGS:\sFinal\sEnthalpy\s*={E,ca:enthalpy}.*</record>
<record>\s*LBFGS: Final bulk modulus = {F,ca:bulkmodulus}.*</record>
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='ca:enthalpy']" value="nonsi:electronvolt" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='ca:bulkmodulus']" value="nonsi:Gpascal" />
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />