Vasp2Visual.psm1
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<#
.SYNOPSIS <Vasp2Visual> .DESCRIPTION <Post processing of Vasp output by Powershell+Python> .INPUTS <vasprun.xml> .OUTPUTS <Projection.txt, Bands.txt,pDOS.txt,tDOS.txt> .NOTES Version: 1.0 Author: Abdul Saboor Creation Date: 2019/09/14 Change: Initial script development #> Function Export-VaspRun { if(-not $(Test-Path -Path .\vasprun.xml)){ Write-Host "The file 'vasprun.xml' not found" -ForegroundColor Red; }Else{ . $PSScriptRoot\vasprunProjectedBands.ps1 } } Function Out-Path ($Path=$(Get-Location)){ #cahnges paths $winpath=(Get-Item $Path) #chnage string to path $drive=$winpath.FullName.Split(':')[0].ToLower() $path=Split-Path $winpath -NoQualifier $linuxPath = (-Join('/mnt/',-Join($drive,(($path -replace "\\","/") -replace ":","")))).TrimEnd("/") $latexPath = ($winpath -replace "\\","/").Trim("/") Set-Clipboard "$linuxPath"; [ordered]@{LinuxPath=$linuxPath;LatexPath=$latexPath;OnClipboard=$linuxPath} } Function Close-Writers { #closes opened writers Foreach($stwr in $Writers){$stwr.Close()} Write-Host "All opened StreamWriters are now closed." -ForegroundColor Green } Function Get-PlotArguments{ #Creates an ordered hashtable to use in plot arguments [ordered]@{JoinPathAt="[]";tickIndices="[0,25,50,75,100,-1]"; ticklabels="['L',r'$\Gamma$','X','W','K',r'$\Gamma$']"; E_Limit="[10,-15]"; DOS_Limit="[0.0,1.2]"; textLocation="[0.05,0.9]";FigureHeight=3; ProLabels="['Ga','s','p','d']"; ProIndices="[(range(0,1,1)),(0,),(1,2,3,),(4,5,6,7,8,)]";} } Function Get-Plot{ #Plots of different types [CmdletBinding()] Param([Parameter()][switch]$HalfColumnWide, [Parameter()][switch]$ProjectedBandsDOS, [Parameter()][switch]$ProjectedBands, #[Parameter()][switch]$ProjectedDOS, [Parameter()][switch]$BandsDOS,#[Parameter()][switch]$DOS, [Parameter()][switch]$Bands, [hashtable]$PlotArguments) #Get Hashtable from function Get-PlotArguments if(-not (Test-Path .\Bands.txt)){Write-Host "Required files not found. Generating using 'Export-VaspRun' ..." -ForegroundColor Green; Export-VaspRun;} if($(Test-Path .\Bands.txt)){ #checks if file generated. Write-Host "Files now exist. Plotting ..." -ForegroundColor Yellow; #making a plot file in order $variablesList=@(); $(Foreach($key in $PlotArguments.Keys){ $xxx="$($key) =$($PlotArguments.$key);" $variablesList+=$xxx}); $variablesList=$($variablesList|Sort-Object) -join "`n" $consoleInput=@" $variablesList "@ . $PSScriptRoot\BDPlotFile.ps1 if($HalfColumnWide.IsPresent){$WidthToColumnRatio=0.5}Else{$WidthToColumnRatio=1.0} if($ProjectedBandsDOS.IsPresent){$FileInput=$FileString} if($BandsDOS.IsPresent){$FileInput=$SimpleFileString} if($ProjectedBands.IsPresent){$FileInput=$ProjectedBandsFileString} if($Bands.IsPresent){$FileInput=$BandsFileString} $pythonFileContent=@" #=================Input Variables===================== $($consoleInput) WidthToColumnRatio=$($WidthToColumnRatio); $($FileInput) "@ $pythonFileContent|Set-Content .\Plot.py python .\Plot.py #strat plotting } #if block ends } Function Export-LOCPOT{ if(-not $(Test-Path -Path .\LOCPOT)){ Write-Host "'LOCPOT' not found" -ForegroundColor Red; }Else{ . $PSScriptRoot\LOCPOT.ps1} } Export-ModuleMember -Function 'Export-VaspRun' Export-ModuleMember -Function 'Out-Path' Export-ModuleMember -Function 'Close-Writers' Export-ModuleMember -Function 'Get-PlotArguments' Export-ModuleMember -Function 'Get-Plot' Export-ModuleMember -Function 'Export-LOCPOT' |