ioChem-BD

Appearance

l1.end ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl1.end
namelink1
repeat*
newline$
pattern\s\*+\s*$\s*Gaussian\s*\d+:.*
endPattern~
endOffset1
xml:basel1/l1.end.xml

Input ​

 *********************************************
 Gaussian 03:  x86-Linux-G03RevB.04 2-Jun-2003
                  20-Nov-2006 
 *********************************************
 %nprocshared=4
 Will use up to    4 processors via shared memory.
 %mem=10500MB
 %NoSave
 %Chk=chk.chk
 %rwf=/tmp/pbs.3528793.cx1/rwf
 --------------------------
 #N B3LYP/6-31G(d) OPT FREQ
 --------------------------
 1/14=-1,18=20,26=3,38=1/1,3;
 2/9=110,17=6,18=5,40=1/2;
 99/9=1/99;

Output text ​

xml
<comment class="example.output" id="l1.end">
    <module cmlx:templateRef="l1.end">
      <scalar dataType="xsd:string" dictRef="cc:run.date">20-Nov-2006</scalar>
      <scalar dataType="xsd:string" dictRef="cc:program">Gaussian 03</scalar>
      <scalar dataType="xsd:string" dictRef="cc:version">x86-Linux-G03RevB.04</scalar>
      <scalar dataType="xsd:string" dictRef="cc:program.date">2-Jun-2003</scalar>
      <array dataType="xsd:string" size="1" dictRef="g:kk">nprocshared=4</array>
      <array dataType="xsd:string" size="1" dictRef="g:kk">mem=10500MB</array>
      <array dataType="xsd:string" size="1" dictRef="g:kk">NoSave</array>
      <array dataType="xsd:string" size="1" dictRef="g:kk">Chk=chk.chk</array>
      <array dataType="xsd:string" size="1" dictRef="g:kk">rwf=/tmp/pbs.3528793.cx1/rwf</array>
      <scalar dataType="xsd:string" dictRef="cc:title" cmlx:templateRef="title">#N B3LYP/6-31G(d) OPT FREQ</scalar>
      <list cmlx:templateRef="control">
        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,26=3,38=1/1,3</scalar>
        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,17=6,18=5,40=1/2</scalar>
        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
      </list>
    </module>
  </comment>

Template definition ​

xml
<templateList>  <xi:include href="l1/l1.version.xml" />  <xi:include href="l1/l1.options.xml" />  <xi:include href="l1/../l101/l101.title.xml" />  <xi:include href="l1/l1.keywords.xml" />  <xi:include href="l1/l1.control.xml" />
  </templateList>
<transform process="pullup" xpath=".//cml:module[@cmlx:templateRef='l1.version']/cml:*" />
<transform process="pullup" xpath=".//cml:module[@cmlx:templateRef='l1.options']/cml:*" />
<transform process="pullup" xpath=".//cml:module[@cmlx:templateRef='l101.title']/cml:*" />
<transform process="pullup" xpath=".//cml:module[@cmlx:templateRef='l1.control']/cml:list" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />
<transform process="delete" xpath=".//text()[starts-with(normalize-space(.),'Will use up to')]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />