enthalpy

Implementation level

Type	Status
CML extraction template
HTML5 representation

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*=&#123;E,ca:enthalpy&#125;.*</record>
<record>\s*LBFGS: Final bulk modulus = &#123;F,ca:bulkmodulus&#125;.*</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]" />