Version2/PlotXml.psm1
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<#
.NAME New-Figure .DESCRIPTION This function plot 6 diffrent kind of figures from Pivotpy module in Python. .REMARKS Use Powershell new line character `n in joining commnads for -AfterPlotCode, NOT \n. Use ax and plt before commands, otherwise error will be thrown. Keep track of indentation too. .EXAMPLE New-Figure -sRGB -AfterCode "ax.set_ylabel('')`nax.grid(axis='x')`nplt.subplots_adjust(left=0.2)" This will add following lines after plot command: ax.set_ylabel('') ax.grid(axis='x') plt.subplots_adjust(left=0.2) #> # All plots from vasprun.xml are here. function Get-FigArgs { [CmdletBinding()] param ( [Parameter()][switch]$sBands, [Parameter()][switch]$sDOS, [Parameter()][switch]$iRGB, [Parameter()][switch]$iDOS, [Parameter()][switch]$sColor, [Parameter()][switch]$sRGB ) $out = $null if($sBands.IsPresent){ [hashtable]$out=[ordered]@{kseg_inds = "[]";ktick_inds = "[]";ktick_vals = "[]";E_Fermi = "None";txt = "None";xytxt = "[0.05, 0.9]";ctxt = "'black'";interp_nk = "{}";} } if($sDOS.IsPresent){ [hashtable]$out=[ordered]@{include_dos = "'both'";elements = "[[0]]";orbs = "[[0]]";labels = "['s']";colormap = "'gist_rainbow'";tdos_color = "(0.8, 0.95, 0.8)";linewidth = "0.5";fill_area = "True";vertical = "False";E_Fermi = "None"; spin = "'both'";interp_nk = "{}";showlegend = "True"; query_data = "{}"; legend_kwargs = "{'ncol': 4, 'anchor': (0, 1), 'handletextpad': 0.5, 'handlelength': 1, 'fontsize': 'small', 'frameon':True}";} } if($iRGB.IsPresent){ [hashtable]$out=[ordered]@{elements = "[[],[],[]]";orbs = "[[], [], []]"; labels = "['', '', '']";mode = "'markers'"; E_Fermi = "None";kseg_inds = "[]";max_width = "5"; title = "None";ktick_inds = "[0, -1]";ktick_vals = "['Γ', 'M']";figsize = "None";interp_nk = "{}"; query_data = "{}";} } if($iDOS.IsPresent){ [hashtable]$out=[ordered]@{elements = "[[0]]";orbs = "[[0]]";labels = "['s']";colormap = "'gist_rainbow'";tdos_color = "(0.5, 0.95, 0)";linewidth = "2";fill_area = "True"; vertical = "False";E_Fermi = "None";figsize = "None";spin = "'both'";interp_nk = "{}";title = "None"; query_data = "{}";} } if($sColor.IsPresent){ [hashtable]$out=[ordered]@{kseg_inds = "[]"; elements = "[[0]]"; orbs = "[[0]]"; labels = "['s']";colormap = "'gist_rainbow'"; max_width = "2.5"; ktick_inds = "[0, -1]"; ktick_vals = "['$\\Gamma$', 'M']"; E_Fermi = "None"; showlegend = "True"; xytxt = "[0.05, 0.85]"; ctxt = "'black'"; spin = "'both'"; interp_nk = "{}"; query_data = "{}"; legend_kwargs = "{'ncol': 4, 'anchor': (0, 0.85), 'handletextpad': 0.5, 'handlelength': 1, 'fontsize': 'small', 'frameon': True}"; } } if($sRGB.IsPresent){ [hashtable]$out=[ordered]@{kseg_inds = "[]";elements = "[[], [], []]"; orbs = "[[], [], []]"; labels = "['', '', '']"; max_width = "2.5"; ktick_inds = "[0, -1]"; ktick_vals = "['$\\Gamma$', 'M']"; E_Fermi = "None";txt = "None";xytxt = "[0.05, 0.9]";ctxt = "'black'";uni_width = "False";interp_nk = "{}";spin = "'both'";scale_color = "True"; colorbar="True" ; query_data = "{}"; } } $out } function New-Figure { [CmdletBinding(DefaultParameterSetName='MPL')] param ( # Input Vasprun.xml [Parameter(ValueFromPipeline = $true)]$VasprunFile="./vasprun.xml", # Switches for Plots [Parameter(Position=1,ParameterSetName='MPL')][switch]$sBands, [Parameter(Position=1,ParameterSetName='MPL')][switch]$sDOS, [Parameter(Position=1,ParameterSetName='Plotly')][switch]$iRGB, [Parameter(Position=1,ParameterSetName='Plotly')][switch]$iDOS, [Parameter(Position=1,ParameterSetName='MPL')][switch]$sColor, [Parameter(Position=1,ParameterSetName='MPL')][switch]$sRGB, # FigArgs from Get-FigArgs [Parameter()][hashtable]$FigArgs, [Parameter()]$SkipNKPTS = "None", [Parameter()][array]$EnergyRange, # Code lines separated by `n and with namespaces ax and plt [Parameter()][string]$AfterPlotCode="", # Save HTML [Parameter(ParameterSetName='Plotly')]$SaveHTML, # Save HTML-Connected [Parameter(ParameterSetName='Plotly')]$SaveMinHTML, # Save PDF [Parameter(ParameterSetName='MPL')]$SavePDF, # Save PNG [Parameter(ParameterSetName='MPL')]$SavePNG, # Save Python File [Parameter()]$SavePyFile ) Process { $VasprunFile = Convert-Path $VasprunFile #Make full $parentDir = Split-Path -Path $VasprunFile if($PSBoundParameters.ContainsKey('FigArgs')){ $kwargs = $FigArgs.GetEnumerator()|ForEach-Object{"{0} = {1}" -f $_.key,$_.Value} $kwargs = "dict(`n" + "{0}" -f $($kwargs -join ",`n") + "`n)" }else{$kwargs='dict()'} # Process $command = 'sbands' # Default Command if No switch given. if($sBands.IsPresent){$command = 'splot_bands'} if($sDOS.IsPresent){$command = 'splot_dos_lines'} if($iRGB.IsPresent){$command = 'iplot_rgb_lines'} if($iDOS.IsPresent){$command = 'iplot_dos_lines'} if($sColor.IsPresent){$command = 'splot_color_lines'} if($sRGB.IsPresent){$command = 'splot_rgb_lines'} # Parameters Usage $save_htm = Join-Path -Path $parentDir -ChildPath $SaveHTML $save_pdf = Join-Path -Path $parentDir -ChildPath $SavePDF $save_png = Join-Path -Path $parentDir -ChildPath $SavePNG if($PSBoundParameters.ContainsKey('SaveHTML')){$save= "fig.write_html(r'{0}')" -f $save_htm} if($PSBoundParameters.ContainsKey('SaveMinHTML')){$save= "pp.plotly2html(fig, filename=r'{0}')" -f $save_htm} if($PSBoundParameters.ContainsKey('SavePDF')){$save= "pp._savefig(r'{0}',transparent=True)" -f $save_pdf} if($PSBoundParameters.ContainsKey('SavePNG')){$save= "pp._savefig(r'{0}',transparent=True,dpi =600)" -f $save_png} if($PSCmdlet.ParameterSetName -eq 'MPL'){$show = 'pp._show()'}Else{$show = 'fig.show()'} # Keep above save_options to work. $save_options = @('SaveHTML','SaveMinHTML','SavePDF','SavePNG') $save_options | ForEach-Object {if($PSBoundParameters.ContainsKey($_)){$show = '#' + $show}} if($PSBoundParameters.ContainsKey('EnergyRange')){ $elim = "elim = [float(i) for i in {0}]" -f (ConvertTo-Json $EnergyRange -Compress) }Else{$elim="elim = []"} $load = "pp.Vasprun(path = r'{0}',skipk={1},{2})" -f $VasprunFile, $SkipNKPTS, $elim $init = "import pivotpy as pp, matplotlib.pyplot as plt`nvr = {0}`nax = vr.{1}(**kwargs)`nfig=ax #for plotly" -f $load, $command $init = "{0}`n{1}`n{2}`n{3}" -f $init, $AfterPlotCode,$save, $show $init = "kwargs = {0}`n{1}" -f $kwargs,$init if($PSBoundParameters.ContainsKey('SavePyFile')){$init | Set-Content $SavePyFile} Write-Host "Running Following Code`n--------------------------`n" $init "`n" -ForegroundColor Cyan # Run it finally Using Default python on System preferably. if($null -ne (Get-Command python -ErrorAction SilentlyContinue)){ Write-Host ("Running using {0}" -f (python -V)) -ForegroundColor Green $init | python }else{ Write-Host "Python Installation not found. Copy code below and run yourself or use '-SavePyFile'." -ForegroundColor Red Write-Host $init -ForegroundColor Yellow } } } Export-ModuleMember -Function 'Get-FigArgs' Export-ModuleMember -Function 'New-Figure' |