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setup-d3e10695.rst

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setup

/codes/castep/cell-d3e10703 /codes/castep/atoms-d3e10815 /codes/castep/symmetry-d3e11041

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source CASTEP log
id setup
name Setup atoms and cell
pattern \s*\-{10,}.$\sUnit\sCell.*
endPattern \+\-\sMEMORY\sAND\sSCRATCH\sDISK\sESTIMATES\sPER\sPROCESS.*
endOffset 0
xml:base setup/setup.xml

Input

.. warning::

Current template has input comments defined but it's output is missing, please notify software developers.

Template definition

<templateList>  <xi:include href="setup/cell.xml" />  <xi:include href="setup/atoms.xml" />  <xi:include href="setup/symmetry.xml" />   
    </templateList>
<transform process="createCrystal" xpath="//cml:module[@cmlx:templateRef='setup']//cml:atomArray" lattice="//cml:module[@cmlx:templateRef='setup']//cml:list[@dictRef='ca:axis']" id="coordinates" connect="no" />
<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='atomtable']/cml:atomArray" />
<transform process="move" xpath="//cml:module[@cmlx:templateRef='atomtable']/cml:molecule" to="." />