Version2/GeneralFunctions.psm1
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#Version 2 of Vasp2Visual with general functions. function Read-BigFile{ <# .DESCRIPTION Returns a range of lines from a big file. Use Get-Content for small files. StremReader requires Absolute path. .EXAMPLE Read-BigFile -FilePath E:/Research/Current/pDOS.txt -StopIndex 5 You can use -StartIndex to provide a range to read. #> [CmdletBinding(DefaultParameterSetName='interval')] param ( [Parameter(Mandatory="True",ValueFromPipeline=$true)][String]$FilePath, [Parameter(ParameterSetName='interval')][int]$StartIndex =0, [Parameter(ParameterSetName='interval')][int]$StopIndex=0, [Parameter(ParameterSetName='full')][switch]$ReadAll ) $AbsPath = (Get-Item $FilePath).FullName [System.IO.StreamReader] $reader = New-Object -TypeName 'System.IO.StreamReader' -ArgumentList ($AbsPath, $false); [String] $line = $null; [Int32] $currentIndex = 0; try{ if($PSCmdlet.ParameterSetName -eq 'interval'){ while($currentIndex -le $StopIndex){ $line = $reader.ReadLine() if ($null -ne $line -and $currentIndex -ge $StartIndex){ $line } $currentIndex++ } }elseif ($PSCmdlet.ParameterSetName -eq 'full'){ While($null -ne ($eachLine=$reader.ReadLine())){ $eachLine } } } finally{ $reader.Close(); } } function Write-BigStream{ <# .DESCRIPTION Writes a given array to a file either on one line or as given object. StremWriter requires Absolute path. .EXAMPLE $x=Read-BigFile -FilePath E:/Research/Current/pDOS.txt -StopIndex 5 Write-BigStream -StreamArray $x -FilePath E:/Research/Current/new.txt Write-BigStream -StreamArray $x -FilePath E:/Research/Current/new.txt -AsOneLine Oneline file is good for using in python numpy.reshape() function, which can not read file if there are lines with empty entries. #> [CmdletBinding()] param ( [Parameter(Mandatory="True",ValueFromPipeline=$true)][array]$StreamArray, [Parameter(Mandatory="True")]$FilePath, [Parameter()][switch]$AsOneLine ) $AbsFilePath = (Get-Item $FilePath).FullName $sw = New-Object System.IO.StreamWriter $AbsFilePath [array]$StreamArray=$StreamArray if($AsOneLine.IsPresent){ foreach ($line in $StreamArray) { if($null -ne $line){ $sw.Write($line)} } }else{ foreach ($line in $StreamArray) { if($null -ne $line){ $sw.WriteLine($line)} } } $sw.Close(); } function Get-POSCAR { [CmdletBinding(DefaultParameterSetName='SITES')] Param( [Parameter()]$Formula = 'GaAs', [Parameter(ParameterSetName='MPID')]$MP_ID, [Parameter(ParameterSetName='SITES')]$MaxSites, [Parameter()]$APIKey ) $var_dict = "dict({})" if($PSBoundParameters.ContainsKey('MP_ID')){ $var_dict = "dict(mp_id = '{0}')" -f $MP_ID } if($PSBoundParameters.ContainsKey('MaxSites')){ $var_dict = "dict(max_sites = {0})" -f $MaxSites } if($PSBoundParameters.ContainsKey('APIKey')){ $rep = $(",api_key = '{0}')" -f $APIKey) $var_dict = $var_dict.Replace(")", $rep) } $py_str = "vd = {1}`nfrom pivotpy import sio`ngp = sio.get_poscar('{0}',**vd)`n" -f $Formula, $var_dict $py_str += "import json`ns=json.dumps(gp)`nprint(s)" # Run it finally Using Default python on System preferably. if($null -ne (Get-Command python3* -ErrorAction SilentlyContinue)){ Write-Host ("Running using {0}" -f (python3 -V)) -ForegroundColor Green $json = $py_str | python3 ConvertFrom-Json $json }elseif($null -ne (Get-Command python -ErrorAction SilentlyContinue)){ Write-Host ("Running using {0}" -f (python -V)) -ForegroundColor Green $json = $py_str | python ConvertFrom-Json $json }elseif($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 or use '-SavePyFile'." -ForegroundColor Red Write-Host $py_str -ForegroundColor Yellow } } Export-ModuleMember -Function 'Read-BigFile' Export-ModuleMember -Function 'Write-BigStream' Export-ModuleMember -Function 'Get-POSCAR' |