Automation.psm1
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Function Show-BandInfo{ [CmdletBinding()] Param( [Parameter(Mandatory="True")][int]$BandNumber) if(-not (Test-Path ./Bands.txt)){Write-Host "'Bands.txt' not found. Generating it using 'Export-VaspRun' ..." -ForegroundColor Green; Export-VaspRun;} if($(Test-Path ./Bands.txt)){ #checks if file generated. Write-Host "'Bands.txt' exists. Fetching Info ..." -ForegroundColor Yellow; $data= (Get-Content ./Bands.txt|Select-Object -Skip 1); $actualIndex=[int]$($BandNumber+3) $arr =New-Object 'object[]' $data.Count if($BandNumber -gt 0){ Foreach($i in 0..$(($data.Count)-1)){$arr[$i]=$(($data[$i].split()|Where-Object {$_})[$actualIndex]);} $max=($arr|Measure-Object -Maximum).Maximum; $min=($arr|Measure-Object -Minimum).Minimum $maxIndex=[array]::IndexOf($arr,$max) $minIndex=[array]::IndexOf($arr,$min) [ordered]@{Minimum="$min"; Maximum="$max"; BandNumber="$BandNumber"; K_min="$minIndex"; K_max="$maxIndex";} }Else{Write-Host "Try a BandNumber greater than 0." -ForegroundColor Red} } #test-path block ends } Function Find-GapOfBands{ [CmdletBinding()] Param( [Parameter(Mandatory="True",Position=0)][int]$UpperBand,[Parameter(Mandatory="True",Position=1)][int]$LowerBand) if($LowerBand -gt 0 -and $UpperBand -gt 0){ $gap=(Show-BandInfo $UpperBand).Minimum-(Show-BandInfo $LowerBand).Maximum if($UpperBand -eq $LowerBand){$gap=[Math]::Abs($gap); Set-Clipboard $gap; $gap; Write-Host "BandWidth: $gap eV of $($UpperBand)th band is copied to clipboard." -ForegroundColor Green; }Elseif($LowerBand -gt $UpperBand){$gap=[Math]::Abs($gap); Set-Clipboard $gap; $gap; Write-Host "BandWidth ($UpperBand → $LowerBand): $gap eV is copied to clipboard." -ForegroundColor Green; }Else{Set-Clipboard $gap; $gap #to make it visible to out-variable Write-Host "BandGap ($UpperBand → $LowerBand): $gap eV is copied to clipboard." -ForegroundColor Green;} }Else{Write-Host "Try both BandNumbers greater than 0." -ForegroundColor Red} } Function Measure-Distance{ [CmdletBinding()] Param( [Parameter(Mandatory="True")][array]$K1B1_K2B2) if(-not (Test-Path ./Bands.txt)){Write-Host "'Bands.txt' not found. Generating it using 'Export-VaspRun' ..." -ForegroundColor Green; Export-VaspRun;} if($(Test-Path ./Bands.txt)){ #checks if file generated. Write-Host "'Bands.txt' exists. Calculating ..." -ForegroundColor Yellow; $data= (Get-Content ./Bands.txt|Select-Object -Skip 1); $First=($data[[int]$K1B1_K2B2[0][0]].split()|Where-Object {$_}); $Second=($data[[int]$K1B1_K2B2[1][0]].split()|Where-Object {$_}); $K1=$First[3];$E1=$First[[int]($K1B1_K2B2[0][1]+3)]; $K2=$Second[3];$E2=$Second[[int]($K1B1_K2B2[1][1]+3)]; $distance=[Math]::Round([Math]::Sqrt([Math]::Pow($($K1-$K2),2)+[Math]::Pow($($E1-$E2),2)),4); [ordered]@{Point_1=[array]($K1,$E1); Point_2=[array]($K2,$E2); Distance="$distance";} #Output hastable Write-Host "Distance: $distance [dimensionless] is copied to clipboard." -ForegroundColor Green; Set-Clipboard $distance; } #test-path block ends } Function Get-IndexedPlot{ [CmdletBinding()] Param( [Parameter(Mandatory="True")][array]$E_Limit,[Parameter()]$xTickDistance=10) #Get Hashtable from function Get-PlotArguments $variablesList="E_Limit=[$($E_Limit -join ',')]; distance=$xTickDistance;" if(-not (Test-Path ./Bands.txt)){Write-Host "'Bands.txt' not found. Generating it using 'Export-VaspRun' ..." -ForegroundColor Green; Export-VaspRun;} if($(Test-Path ./Bands.txt)){ #checks if file generated. Write-Host "'Bands.txt' exists. Plotting ..." -ForegroundColor Yellow; $systemInfo=(Get-Content ./SysInfo.txt)[0,1] $plotlines=@' #====No Edit Below Except Last Few Lines of Legend and File Paths in np.loadtxt('Path/To/File')===== #====================Loading Packages============================== import numpy as np; import random; import matplotlib as mpl; import matplotlib.pyplot as plt; from matplotlib.collections import LineCollection; from matplotlib import colors as mcolors; from matplotlib import rc; import matplotlib.pyplot as plt; from matplotlib.gridspec import GridSpec; from matplotlib import collections as mc plt.style.use('seaborn'); mpl.rcParams['font.serif'] = "STIXGeneral"; mpl.rcParams['font.family'] = "serif"; mpl.rcParams['mathtext.fontset'] = "stix" #====================Loading Files=================================== KE=np.loadtxt('./Bands.txt') K=KE[:,3]; E=KE[:,4:]-E_Fermi; #Seperate KPOINTS and Eigenvalues in memory yh=max(E_Limit);yl=min(E_Limit); #================================================================== maxEnergy=np.min(E,axis=0); minEnergy=np.max(E,axis=0); #Gets bands in visible energy limits. max_E=np.max(np.where(maxEnergy <=yh)); min_E=np.min(np.where(minEnergy >=yl)) E=E[:,min_E:max_E+1]; #Updated energy in E_limit #=================Plotting============================ plt.figure(figsize=(7,6)) title=r"$\mathrm{%s}$" % (SYSTEM); plt.title(title) xvalues,indices=[],[]; for i in range(min_E,max_E+1,1): value=random.choice(K) xvalues.append(value) where=np.where(K==value) indices.append(where[0][0]) #Full Data Plot for i in range(np.shape(E)[1]): plt.plot(K,E[:,i],linewidth=1) plt.text(xvalues[i],E[indices[i],i],str(min_E+i+1),clip_on=True,ha="center", va="center",bbox=dict(boxstyle="circle",ec=None, fc="white",alpha=0.5)) ticks=[K[i] for i in range(0,np.shape(K)[0],distance)]; labels=[i for i in range(0,np.shape(K)[0],distance)]; plt.ylim(yl,yh); plt.xlabel('Index(k)'); plt.ylabel(r'$E-E_F$'); plt.xticks(ticks,labels,rotation='vertical'); plt.savefig(str('IndexedPlot'+'.pdf')); '@ $pythonFileContent=@" #=================Input Variables===================== $($variablesList) $($systemInfo) $($plotlines) "@ $pythonFileContent|Set-Content ./IndexedPlot.py python ./IndexedPlot.py #strat plotting ./IndexedPlot.pdf } #test-path block ends } Function Get-KPath{ [CmdletBinding()] Param([Parameter(Mandatory="True",Position=0)][array]$HSK_Array, [Parameter(Position=1)][int]$n=10, [Parameter(Position=2)][array]$Labels_Array="[]", [Parameter(Position=3)]$Weight="None", [Parameter(Position=4)]$OutFile="KPOINTS.txt", [Parameter(Position=5)]$IBZKPT_File= "None" ) $OutFile = $OutFile.Replace("\","/") $ibzkpt = $IBZKPT_File.Replace("\","/") $hsk_list = $HSK_Array | ConvertTo-Json -Compress $labels = $Labels_Array | ConvertTo-Json -Compress $init = "import pivotpy as pp" $init = "{0}`npp.get_kpath(hsk_list={1}" -f $init,$hsk_list $init = "{0},n={1},weight={2},ibzkpt='{3}'" -f $init,$n,$Weight,$ibzkpt $init = "{0},labels={1},outfile='{2}')" -f $init,$labels,$OutFile # Run it finally Using Default python on System preferably. if($null -ne (Get-Command python3* -ErrorAction SilentlyContinue)){ Write-Host ("Running using {0}" -f (python3 -V)) -ForegroundColor Green $init | python3 }elseif($null -ne (Get-Command python -ErrorAction SilentlyContinue)){ Write-Host ("Running using {0}" -f (python -V)) -ForegroundColor Green $init | python }elseif($null -ne (Get-Command pytnon2* -ErrorAction SilentlyContinue)){ Write-Host ("Required Python >= 3.6, but {0} found, try upgrading Python." -f (python2 -V)) -ForegroundColor Red }else{ Write-Host "Python Installation not found. Copy code below and run yourself in python terminal." -ForegroundColor Red Write-Host $init -ForegroundColor Yellow } Write-Host "File [KPOINTS.txt] created" -ForegroundColor DarkCyan } Function Format-DataInFile{ [Cmdletbinding()] Param([Parameter(Mandatory="True",Position=0)][string]$InputFile, [Parameter()][switch]$ViewAsExcel, [Parameter()][switch]$DispalyFewColumns, [Parameter()][array]$SelectColumns, [Parameter()][string]$CommentStartsWith='#') $objects=[System.Collections.ArrayList]@() $file=(Get-Content $InputFile|Where-Object {$_ -notmatch $CommentStartsWith})#.replace(',','') $head=(Get-Content $InputFile)[0].replace('#','!').replace('[','').replace(']','').Split()|Where-Object {$_} $j=0; $h_s=@() Foreach($item in $file){ [array]$values=$item.Split()|Where-Object {$_} $myObject = New-Object System.Object $myObject | Add-Member -type NoteProperty -name Index -Value $j $j+=1 if($DispalyFewColumns.IsPresent){$selected=@($SelectColumns) }Else{$selected=1..$values.Count} Foreach($i in $selected){ $value=$values[$i-1]; [string]$name=$head[$i-1]; $myObject | Add-Member -type NoteProperty -name $name -Value $value } [void]$objects.Add($myObject) } if($ViewAsExcel.IsPresent){$objects |Out-GridView -PassThru -Title "ExcelView of $InputFile"} Else{$objects} } #Below function works only if JupyterDashbaord or Dash App is used before. Function Import-Numbers($FolderPath='.'){ $filedata=Get-Content $FolderPath/Result.txt $array=[ordered]@{} #ordered hashtable $filedata|ForEach-Object{$item=$_.Split().Trim()|Where-Object{$_}; $array.Add("$($item[0])","$($item[1])")} $array #return ordered hashtable } Export-ModuleMember -Function 'Show-BandInfo' Export-ModuleMember -Function 'Find-GapOfBands' Export-ModuleMember -Function 'Measure-Distance' Export-ModuleMember -Function 'Get-IndexedPlot' Export-ModuleMember -Function 'Get-KPath' Export-ModuleMember -Function 'Format-DataInFile' Export-ModuleMember -Function 'Import-Numbers' |