setup

• cell
• atoms
• symmetry

---

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	CASTEP log
id	setup
name	Setup atoms and cell
pattern	\s*\-{10,}.*$\s*Unit\sCell.*
endPattern	\+\-*\s*MEMORY\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="." />