ioChem-BD

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header ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceCASTEP log
idheader
nameCASTEP header
pattern\s*Job\sstarted\son\shost.*
endPattern\s*License\scheckout\sof.*$.*
endPattern2\sInfo:.*
endPattern3\sReading\scontinuation\sdata.*
endOffset0
xml:baseheader.xml

Input ​

 Job started on host XXXXX
 at Mon Mar 14 20:34:42 2022

 +-------------------------------------------------+
 |                                                 |
 |      CCC   AA    SSS  TTTTT  EEEEE  PPPP        |
 |     C     A  A  S       T    E      P   P       |
 |     C     AAAA   SS     T    EEE    PPPP        |
 |     C     A  A     S    T    E      P           |
 |      CCC  A  A  SSS     T    EEEEE  P           |
 |                                                 |
 +-------------------------------------------------+
 |                                                 |
 | Materials Studio CASTEP version 2021 HF1        |
 | Ab Initio Total Energy Program                  |
 |                                                 |
 | Authors:                                        |
 | M. Segall, M. Probert, C. Pickard, P. Hasnip,   |
 | S. Clark, K. Refson, J. R. Yates, M. Payne      |
 |                                                 |
 | Contributors:                                   |
 | P. Lindan, P. Haynes, J. White, V. Milman,      |
 | N. Govind, M. Gibson, P. Tulip, V. Cocula,      |
 | B. Montanari, D. Quigley, M. Glover,            |
 | L. Bernasconi, A. Perlov, M. Plummer,           |
 | E. McNellis, J. Meyer, J. Gale, D. Jochym       |
 | J. Aarons, B. Walker, R. Gillen, D. Jones       |
 | T. Green, I. J. Bush, C. J. Armstrong,          |
 | E. J. Higgins, E. L. Brown, M. S. McFly,        |
 | J. Wilkins, B-C. Shih, P. J. P. Byrne,          |
 | R. J. Maurer, J. C. Womack, J. Dziedzic,        |
 | A. Bartok-Partay, L. LeBlanc                    |
 |                                                 |
 | Copyright (c) 2000 - 2021                       |
 |                                                 |
 | Please cite                                     |
 |                                                 |
 |     "First principles methods using CASTEP"     |
 |                                                 |
 |         Zeitschrift fuer Kristallographie       |
 |           220(5-6) pp. 567-570 (2005)           |
 |                                                 |
 | S. J. Clark, M. D. Segall, C. J. Pickard,       |
 | P. J. Hasnip, M. J. Probert, K. Refson,         |
 | M. C. Payne                                     |
 |                                                 |
 |       in all publications arising from          |
 |              your use of CASTEP                 |
 |                                                 |
 +-------------------------------------------------+
 |                                                 |
 |              http://www.castep.org              |
 |                                                 |
 +-------------------------------------------------+


 This version was compiled for x86_64-XXXXXX on May 11 2021
 Code version:    cXXXXXXXd
 Intel(R) Math Kernel Library Version 2019.0.4
 Fundamental constants values: CODATA 2014

License checkout of MS_castep successful

Output text ​

xml
<comment class="example.output" id="header">   
      <module cmlx:templateRef="header">
         <module cmlx:templateRef="program">
            <scalar dataType="xsd:string" dictRef="cc:program">CASTEP</scalar>
            <scalar dataType="xsd:string" dictRef="cc:programVersion">2021 HF1</scalar>
         </module>
         <module cmlx:templateRef="authors">
            <scalar dataType="xsd:string" dictRef="ca:unparsed">M. Segall, M. Probert, C. Pickard, P. Hasnip,</scalar>
            <scalar dataType="xsd:string" dictRef="ca:unparsed">S. Clark, K. Refson, J. R. Yates, M. Payne</scalar>
         </module>
         <module cmlx:templateRef="contributors">
            <scalar dataType="xsd:string" dictRef="ca:unparsed">P. Lindan, P. Haynes, J. White, V. Milman,</scalar>
            <scalar dataType="xsd:string" dictRef="ca:unparsed">N. Govind, M. Gibson, P. Tulip, V. Cocula,</scalar>
            <scalar dataType="xsd:string" dictRef="ca:unparsed">B. Montanari, D. Quigley, M. Glover,</scalar>
            <scalar dataType="xsd:string" dictRef="ca:unparsed">L. Bernasconi, A. Perlov, M. Plummer,</scalar>
            <scalar dataType="xsd:string" dictRef="ca:unparsed">E. McNellis, J. Meyer, J. Gale, D. Jochym</scalar>
            <scalar dataType="xsd:string" dictRef="ca:unparsed">J. Aarons, B. Walker, R. Gillen, D. Jones</scalar>
            <scalar dataType="xsd:string" dictRef="ca:unparsed">T. Green, I. J. Bush, C. J. Armstrong,</scalar>
            <scalar dataType="xsd:string" dictRef="ca:unparsed">E. J. Higgins, E. L. Brown, M. S. McFly,</scalar>
            <scalar dataType="xsd:string" dictRef="ca:unparsed">J. Wilkins, B-C. Shih, P. J. P. Byrne,</scalar>
            <scalar dataType="xsd:string" dictRef="ca:unparsed">R. J. Maurer, J. C. Womack, J. Dziedzic,</scalar>
            <scalar dataType="xsd:string" dictRef="ca:unparsed">A. Bartok-Partay, L. LeBlanc</scalar>
         </module>
         <module cmlx:templateRef="legal">
            <scalar dataType="xsd:string" dictRef="ca:legal">Please cite</scalar>
            <scalar dataType="xsd:string" dictRef="ca:legal" />
            <scalar dataType="xsd:string" dictRef="ca:legal">"First principles methods using CASTEP"</scalar>
            <scalar dataType="xsd:string" dictRef="ca:legal" />
            <scalar dataType="xsd:string" dictRef="ca:legal">Zeitschrift fuer Kristallographie</scalar>
            <scalar dataType="xsd:string" dictRef="ca:legal">220(5-6) pp. 567-570 (2005)</scalar>
            <scalar dataType="xsd:string" dictRef="ca:legal" />
            <scalar dataType="xsd:string" dictRef="ca:legal">S. J. Clark, M. D. Segall, C. J. Pickard,</scalar>
            <scalar dataType="xsd:string" dictRef="ca:legal">P. J. Hasnip, M. J. Probert, K. Refson,</scalar>
            <scalar dataType="xsd:string" dictRef="ca:legal">M. C. Payne</scalar>
            <scalar dataType="xsd:string" dictRef="ca:legal" />
            <scalar dataType="xsd:string" dictRef="ca:legal">in all publications arising from</scalar>
            <scalar dataType="xsd:string" dictRef="ca:legal">your use of CASTEP</scalar>
         </module>
         <module cmlx:templateRef="compilation">
            <scalar dataType="xsd:string" dictRef="cc:programFlavour">x86_64-XXXXXX</scalar>
            <scalar dataType="xsd:date" dictRef="cc:compileDate">2021-05-11T00:00:00.000</scalar>
            <scalar dataType="xsd:string" dictRef="ca:compilation">cXXXXXXXd</scalar>
         </module>
      </module>
    </comment>

Template definition ​

xml
<record repeat="1" />
<record>\s*at\s*&#123;X,cc:runDate&#125;</record>
<templateList>  <template id="program" pattern="\s*\|\s*Materials\sStudio.*" endPattern=".*">    <record>\s*\|\s*Materials\s*Studio\s*&#123;A,cc:program&#125;version&#123;X,cc:programVersion&#125;\s*\|.*</record>    <transform process="pullup" xpath=".//cml:scalar" repeat="2" />   
        </template>  <template id="authors" pattern="\s*\|\s*Authors:.*" endPattern="\s*\|\s*\|.*">    <record repeat="1" />    <record repeat="*">\s*\|&#123;X,ca:unparsed&#125;\s*\|.*</record>    <transform process="pullup" xpath=".//cml:scalar" />         
        </template>  <template id="contributors" pattern="\s*\|\s*Contributors:.*" endPattern="\s*\|\s*\|.*">    <record repeat="1" />    <record repeat="*">\s*\|&#123;X,ca:unparsed&#125;\s*\|.*</record>    <transform process="pullup" xpath=".//cml:scalar" />       
        </template>  <template id="legal" pattern="\s*\|\s*Please\scite.*" endPattern="\s*\|\s*your\suse\sof\sCASTEP.*" endOffset="1">    <record repeat="*">\s*\|&#123;X,ca:legal&#125;\s*\|.*</record>    <transform process="pullup" xpath=".//cml:scalar" />        
        </template>  <template id="compilation" pattern="\s*This\sversion\swas\scompiled\sfor.*" endPattern="\s*">    <record>\s*This\sversion\swas\scompiled\sfor&#123;X,cc:programFlavour&#125;on&#123;X,cc:compileDate&#125;</record>    <record>\s*Code\sversion:&#123;X,ca:compilation&#125;</record>    <transform process="move" xpath=".//cml:scalar" to="." />           
        </template>   
    </templateList>
<transform process="createDate" xpath=".//cml:scalar[@dictRef='cc:runDate']" format="E MMM d HH:mm:ss yyyy" />
<transform process="createDate" xpath=".//cml:scalar[@dictRef='cc:compileDate']" format="MMM d yyyy" />
<transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:runDate']" repeat="2" />
<transform process="delete" xpath=".//cml:list" />