Version2/PlotXml.psm1
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# 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]$out=[ordered]@{skipk = "None";kseg_inds = "[]";elim = "[]";ktick_inds = "[]";ktick_vals = "[]";E_Fermi = "None";figsize = "(3.4, 2.6)";txt = "None";xytxt = "[0.05, 0.9]";ctxt = "'black'";} } if($sDOS.IsPresent){ [hashtable]$out=[ordered]@{elim = "[]";include_dos = "'both'";elements = "[[0]]";orbs = "[[0]]";labels = "['s']";colormap = "'gist_rainbow'";tdos_color = "(0.8, 0.95, 0.8)";linewidth = "0.5";fill_area = "True";vertical = "False";E_Fermi = "None"; figsize = "(3.4, 2.6)";txt = "None";xytxt = "[0.05, 0.85]";ctxt = "'black'";spin = "'both'";interpolate = "False";n = "5";k = "3";showlegend = "True"; legend_kwargs = "{'ncol': 4, 'anchor': (0, 1), 'handletextpad': 0.5, 'handlelength': 1, 'fontsize': 'small', 'frameon':True}";} } if($iRGB.IsPresent){ [hashtable]$out=[ordered]@{elements = "[[],[],[]]";orbs = "[[], [], []]"; labels = "['', '', '']";mode = "'markers'"; elim = "[]";E_Fermi = "None";skipk = "None";kseg_inds = "[]";max_width = "5"; title = "None";ktick_inds = "[0, -1]";ktick_vals = "['Γ', 'M']";figsize = "None";interpolate = "False";n = "5";k = "3"} } if($iDOS.IsPresent){ [hashtable]$out=[ordered]@{elim = "[]";elements = "[[0]]";orbs = "[[0]]";labels = "['s']";colormap = "'gist_rainbow'";tdos_color = "(0.5, 0.95, 0)";linewidth = "2";fill_area = "True"; vertical = "False";E_Fermi = "None";figsize = "None";spin = "'both'";interpolate = "False";n = "5";k = "3";title = "None"} } if($sColor.IsPresent){ [hashtable]$out=[ordered]@{skipk = "None"; kseg_inds = "[]"; elim = "[]"; elements = "[[0]]"; orbs = "[[0]]"; labels = "['s']";colormap = "'gist_rainbow'"; max_width = "2.5"; ktick_inds = "[0, -1]"; ktick_vals = "['$\\Gamma$', 'M']"; E_Fermi = "None"; showlegend = "True"; figsize = "(3.4, 2.6)"; txt = "None"; xytxt = "[0.05, 0.85]"; ctxt = "'black'"; spin = "'both'"; interpolate = "False"; n = "5"; k = "3"; legend_kwargs = "{'ncol': 4, 'anchor': (0, 0.85), 'handletextpad': 0.5, 'handlelength': 1, 'fontsize': 'small', 'frameon': True}"; } } if($sRGB.IsPresent){ [hashtable]$out=[ordered]@{skipk = "None"; kseg_inds = "[]"; elim = "[]"; elements = "[[0], [], []]"; orbs = "[[0], [], []]"; labels = "['Elem0-s', '', '']"; max_width = "2.5"; ktick_inds = "[0, -1]"; ktick_vals = "['$\\Gamma$', 'M']"; E_Fermi = "None";figsize = "(3.4, 2.6)";txt = "None";xytxt = "[0.05, 0.9]";ctxt = "'black'";uni_width = "False";interpolate = "False";spin = "'both'";n = "5";k = "3";scale_color = "True"; colorbar="True" ; } } $out } function New-Figure { [CmdletBinding(DefaultParameterSetName='MPL')] param ( # Input Vasprun.xml [Parameter()]$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]$FigArgs, # Save HTML [Parameter(ParameterSetName='Plotly')]$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 ) $VasprunFile = $VasprunFile.replace('\','/').replace('\\','/') $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 $command = 'quick_bplot' # Default Command if No switch given. if($sBands.IsPresent){$command = 'quick_bplot'} if($sDOS.IsPresent){$command = 'quick_dos_lines'} if($iRGB.IsPresent){$command = 'plotly_rgb_lines'} if($iDOS.IsPresent){$command = 'plotly_dos_lines'} if($sColor.IsPresent){$command = 'quick_color_lines'} if($sRGB.IsPresent){$command = 'quick_rgb_lines'} # Parameters Usage if($PSBoundParameters.ContainsKey('SaveHTML')){$save= "fig.write_html('{0}')" -f $SaveHTML} if($PSBoundParameters.ContainsKey('SaveMinHTML')){$save= "pp.plotly_to_html(fig, filename='{0}')" -f $SaveHTML} if($PSBoundParameters.ContainsKey('SavePDF')){$save= "pp.savefig('{0}',transparent=True)" -f $SavePDF} if($PSBoundParameters.ContainsKey('SavePNG')){$save= "pp.savefig('{0}',transparent=True,dpi =600)" -f $SavePNG} if($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}} $check_file = Join-Path -Path $parentDir -ChildPath 'SysInfo.py' if(Test-Path -Path $check_file){ $load = "pp.load_export(path = '{0}')" -f $VasprunFile }else{$load = " '{0}' " -f $VasprunFile} $init = "import pivotpy as pp`nfig = pp.{0}(path_evr = {1}, **kwargs)`n{2}`n{3}" -f $command,$load,$save,$show $init = "kwargs = {0}`n{1}" -f $kwargs,$init if($PSBoundParameters.ContainsKey('SavePyFile')){$init | Set-Content $SavePyFile} # Run it finally Using Default python on System preferably. if($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 or use '-SavePyFile'." -ForegroundColor Red Write-Host $init -ForegroundColor Yellow } } Export-ModuleMember -Function 'Get-FigArgs' Export-ModuleMember -Function 'New-Figure' |