calculation.setup

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	xTB log
id	calculation.setup
name	Input file setup
pattern	\s+-{10,}\s*$\s+\|\s+Calculation\sSetup.*
endPattern	\s*$\s*
endPattern2	\s*\#{10,}
endPattern3	\s+-{10,}\s*$\s*\|\s*G\sF\sN.*\-\sx\sT\sB.*
xml:base	calculation.setup.xml

Input

           -------------------------------------------------
          |                Calculation Setup                |
           -------------------------------------------------

          program call               : xtb water.xyz --input water.inp
          coordinate file            : water.xyz
          omp threads                :                     8

Output text

<comment class="example.output" id="calculation.setup">
        <module cmlx:templateRef="calculation.setup">
                <list cmlx:templateRef="parameter">
                        <list>
                                <scalar dataType="xsd:string" dictRef="xtb:name">program call</scalar>
                                <scalar dataType="xsd:string" dictRef="xtb:value">xtb water.xyz --opt</scalar>
                        </list>
                        <list>
                                <scalar dataType="xsd:string" dictRef="xtb:name">hostname</scalar>
                                <scalar dataType="xsd:string" dictRef="xtb:value">p038</scalar>
                        </list>
                        <list>
                                <scalar dataType="xsd:string" dictRef="xtb:name">coordinate file</scalar>
                                <scalar dataType="xsd:string" dictRef="xtb:value">water.xyz</scalar>
                        </list>
                        <list>
                                <scalar dataType="xsd:string" dictRef="xtb:name">omp threads</scalar>
                                <scalar dataType="xsd:string" dictRef="xtb:value">24</scalar>
                        </list>
                </list>
        </module>
    </comment>

Template definition

<record repeat="4" />
<record id="parameter" repeat="*">&#123;X,xtb:name&#125;:&#123;X,xtb:value&#125;</record>
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />