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listScripts.xml
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listScripts.xml
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<?xml version="1.0" encoding="UTF-8"?>
<listscript>
<script>
<title title="Band structure (Abipy)" />
<filename filename="scriptsBib/bandstructure.py" />
<description description="Creates a band structure from an ETSF-IO WFK file (accesswff 3 is mandatory in the input file)" />
<program program="python" />
<input>
<name name="inputFile" />
<type type="file" />
<help help="The fileName which will be read" />
<default default="./MySims/wholedata/test3/test3o_DS2_GSR.nc" />
</input>
<input>
<name name="show" />
<type type="boolean" />
<help help="True to show the figure" />
<default default="True" />
</input>
<input>
<name name="title" />
<type type="text" />
<help help="The title of the graph" />
<default default="A sample title" />
</input>
<output>
<name name="outputFile" />
<type type="file" />
<help help="The fileName which contains the plot" />
<default default="bs.eps" />
</output>
</script>
<script>
<title title="Density of States (Abipy)" />
<filename filename="scriptsBib/dos.py" />
<description description="Creates a density of states from an ETSF-IO WFK file (accesswff 3 is mandatory in the input file)" />
<program program="python" />
<input>
<name name="inputFile" />
<type type="file" />
<help help="The fileName which will be read" />
<default default="./MySims/wholedata/test3/test3o_DS1_GSR.nc" />
</input>
<input>
<name name="show" />
<type type="boolean" />
<help help="True to show the graph" />
<default default="True" />
</input>
<input>
<name name="title" />
<type type="text" />
<help help="The title of the graph" />
<default default="A sample title" />
</input>
<input>
<name name="method" />
<type type="text" />
<help help="Method used to generate the dos" />
<default default="gaussian" />
</input>
<input>
<name name="step" />
<type type="number" />
<help help="Defines the sampling of the energies" />
<default default="0.2" />
</input>
<input>
<name name="width" />
<type type="number" />
<help help="Width of the gaussians" />
<default default="0.3" />
</input>
<output>
<name name="outputFile" />
<type type="file" />
<help help="The fileName which contains the plot" />
<default default="dos.eps" />
</output>
</script>
<script>
<title title="BS + DOS (Abipy)" />
<filename filename="scriptsBib/band+dos.py" />
<description description="Creates a density of states and the band structure from two ETSF-IO WFK file (accesswff 3 is mandatory in the input file)" />
<program program="python" />
<input>
<name name="inputDos" />
<type type="file" />
<help help="The WFK file used to compute the DOS" />
<default default="./MySims/wholedata/test3/test3o_DS1_GSR.nc" />
</input>
<input>
<name name="inputBand" />
<type type="file" />
<help help="The WFK file used to compute the BS" />
<default default="./MySims/wholedata/test3/test3o_DS2_GSR.nc" />
</input>
<input>
<name name="show" />
<type type="boolean" />
<help help="True to show the graphs" />
<default default="True" />
</input>
<input>
<name name="titleBS" />
<type type="text" />
<help help="The title of the BS" />
<default default="A sample title" />
</input>
<input>
<name name="titleDOS" />
<type type="text" />
<help help="The title of the DOS" />
<default default="A sample title" />
</input>
<output>
<name name="outputDos" />
<type type="file" />
<help help="The fileName which contains the plot of DOS" />
<default default="dos.eps" />
</output>
<output>
<name name="outputBand" />
<type type="file" />
<help help="The fileName which contains the plot of BS" />
<default default="band.eps" />
</output>
<output>
<name name="outputBoth" />
<type type="file" />
<help help="The fileName which contains the plot of both simultaneously" />
<default default="bs+dos.eps" />
</output>
</script>
<script>
<title title="AbinitBandStructureMaker (#1)" />
<filename filename="scriptsBib/AbinitBandStructureMaker.py" />
<description description="Reads the output file of a simulation to create an intermediate file (.dbs)" />
<program program="python" />
<input>
<name name="abinitoutput" />
<help help="Abinit Output file" />
<type type="INPUTFILE" />
<default default="./MySims/output/test3.out" />
</input>
<input>
<name name="idtset" />
<help help="idtset to use" />
<type type="NUMBER" />
<default default="2" />
</input>
<output>
<name name="outputFile" />
<help help="DBS Output" />
<type type="OUTPUTFILE" />
<default default="test3.dbs" />
</output>
</script>
<script>
<title title="AbinitBandStructureMaker (#2)" />
<filename filename="scriptsBib/AbinitBandStructureMaker.py" />
<description description="Uses the input dbs file to create an XMGrace file (.agr) and a picture (.eps)" />
<program program="python" />
<input>
<name name="abinitoutput" />
<help help="DBS file" />
<type type="INPUTFILE" />
<default default="./test3.dbs" />
</input>
<input>
<name name="autolaunch" />
<help help="Set it to yes if you want xmgrace to be runned automatically" />
<type type="BOOLEAN" />
<default default="no" />
</input>
<output>
<name name="outputFile" />
<help help="AGR output" />
<type type="OUTPUTFILE" />
<default default="test3.agr" />
</output>
<output>
<name name="outputIMG" />
<help help="IMG output" />
<type type="OUTPUTFILE" />
<default default="test3.png" />
</output>
</script>
<script>
<title title="Get simple output" />
<filename filename="scriptsBib/getInfo.sh" />
<description description="Get convergence studies from outputfile of abinit (works only with 1 level of dataset !)\nYou should only look for multi-dataset output in the outvars section" />
<program program="bash" />
<input>
<name name="varConv" />
<help help= "help" />
<type type="TEXT" />
<default default="ecut" />
</input>
<input>
<name name="varOut" />
<help help="help" />
<type type="TEXT" />
<default default="etotal" />
</input>
<input>
<name name="inputFile" />
<help help="Input file you want to analyze" />
<type type="REMOTEFILE" />
<default default="./MySims/output/test2.out" />
</input>
<output>
<name name="outputFile" />
<help help="Output file" />
<type type="OUTPUTFILE" />
<default default="output.txt" />
</output>
</script>
</listscript>