enthalpy
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
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
1<comment class="example.output" id="enthalpy">
2 <module cmlx:templateRef="enthalpy">
3 <scalar dataType="xsd:double" dictRef="ca:enthalpy" units="nonsi:electronvolt">-1.36275451E+003</scalar>
4 <scalar dataType="xsd:double" dictRef="ca:bulkmodulus" units="nonsi:Gpascal">70.56950</scalar>
5 </module>
6 </comment>
Template definition
1<record>\s*LBFGS:\sFinal\sEnthalpy\s*={E,ca:enthalpy}.*</record>
2<record>\s*LBFGS: Final bulk modulus = {F,ca:bulkmodulus}.*</record>
3<transform process="addUnits" xpath=".//cml:scalar[@dictRef='ca:enthalpy']" value="nonsi:electronvolt" />
4<transform process="addUnits" xpath=".//cml:scalar[@dictRef='ca:bulkmodulus']" value="nonsi:Gpascal" />
5<transform process="pullup" xpath=".//cml:scalar" />
6<transform process="delete" xpath=".//cml:list[count(*)=0]" />