cp2k计算平面平均LDOS的后处理脚本 - 计算化学公社

#!/usr/bin/pwsh
# ./auto.ps1 -OutputFolder /opt/example/output
param(
[string] $OutputFolder = $PSScriptRoot
)
function Start-Multiwfn
{
param(
[string] $MultiwfnPath,
[string] $MoldenFile,
[System.IntPtr] $Affinity
)
$startInfo = New-Object System.Diagnostics.ProcessStartInfo
$startInfo.RedirectStandardInput = $true
$startInfo.RedirectStandardOutput = $true
$startInfo.StandardInputEncoding = [System.Text.Encoding]::UTF8
$startInfo.StandardOutputEncoding = [System.Text.Encoding]::UTF8
$startInfo.FileName = $MultiwfnPath
$startInfo.Arguments = "$MoldenFile -slient"
$process = [System.Diagnostics.Process]::Start($startInfo)
$process.PriorityClass = [System.Diagnostics.ProcessPriorityClass]::RealTime
$process.ProcessorAffinity = $Affinity
$process.Refresh()
return $process
}
function Push-Data
{
param(
[string] $StartPoint,
[string] $EndPoint,
[int] $Number
)
# Wait input until specific output
while ($true)
{
if ($Reader.Peek() -le 0)
{
Start-Sleep -Seconds 1
Write-Host $s
++$s
continue
}
$line = $Reader.ReadLine()
Write-Host $line
if ($line.Contains('========== Plot density-of-states (DOS) =========='))
{
break
}
}
$Writer.WriteLine("11")
Start-Sleep -Seconds 1
$Writer.WriteLine($StartPoint)
Start-Sleep -Seconds 1
$Writer.WriteLine($EndPoint)
Start-Sleep -Seconds 1
$Writer.WriteLine($Number)
$s = 0
while ($true)
{
if ($Reader.Peek() -le 0)
{
Start-Sleep -Seconds 1
Write-Host $s
++$s
continue
}
$line = $Reader.ReadLine()
Write-Host $line
if ($line.Contains('-------- Post-processing menu --------'))
{
break
}
}
$Writer.WriteLine("3")
while ($true)
{
if ($Reader.Peek() -le 0)
{
Start-Sleep -Seconds 1
Write-Host $s
++$s
continue
}
$line = $Reader.ReadLine()
Write-Host $line
if ($line.Contains('-------- Post-processing menu --------'))
{
break
}
}
$timestamp = Get-Date -Format "yyyyMMddHHmmss"
$filename = "LDOS" + "_" + $StartPoint + "_" + $EndPoint + "_" + $Number + "_$timestamp.txt"
# !!!IMPORTANT!!! Move and rename output file
Move-Item -Path "$PSScriptRoot/LDOS.txt" -Destination "$OutputFolder/$filename"
$Writer.WriteLine("0")
}
# Script Entry
try
{
$timestamp = Get-Date -Format "yyyyMMddHHmmss"
$OutputFolder = [System.IO.Path]::Combine($OutputFolder, $timestamp)
[System.IO.Directory]::CreateDirectory($OutputFolder)
# !!!IMPORTANT!!! Start Multiiwfn process
$process = Start-Multiwfn -MultiwfnPath "$PSScriptRoot/Multiwfn.exe" -MoldenFile "$PSScriptRoot/test1/FAPbI3-ch3opeai-sp-MOS-1_0.molden" -Affinity 0xfff
$Reader = $process.StandardOutput
$Writer = $process.StandardInput
$s = 0
while ($true)
{
if ($Reader.Peek() -le 0)
{
Start-Sleep -Seconds 1
Write-Host $s
++$s
continue
}
$line = $Reader.ReadLine()
Write-Host $line
if ($line.Contains('************ Main function menu ************'))
{
break
}
}
$Writer.WriteLine("\r\n")
# Add additional option, $Writer.WriteLine("10")
$Writer.WriteLine("10")
Start-Sleep -Seconds 1
$Writer.WriteLine("8")
Start-Sleep -Seconds 1
$Writer.WriteLine("2")
Start-Sleep -Seconds 1
$Writer.WriteLine("-10,2,2")
Start-Sleep -Seconds 1
$Writer.WriteLine("3")
Start-Sleep -Seconds 1
#$Writer.WriteLine("0.4")
Start-Sleep -Seconds 1
for ($i = 0; $i -lt 5; ++$i)
{
Push-Data -StartPoint "$i,0,0" -EndPoint "$i,0,30" -Number 20
}
$process.Close()
return
}
catch
{
Write-Error $_.Exception
}
finally
{
if (-not $process.HasExited){
$process.Close()
}
}

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using System.Text;
using System.Text.RegularExpressions;
var dictionary = new Dictionary<(double, double), double>();
var files = Directory.GetFiles(Environment.CurrentDirectory, "*.txt", SearchOption.AllDirectories);
foreach (var file in files)
{
using var reader = new StreamReader(file);
while (!reader.EndOfStream)
{
var line = reader.ReadLine()?.Trim();
if (string.IsNullOrEmpty(line))
{
continue;
}
line = Regex.Replace(line, "( ){2,}", " ");
var values = line.Split(' ');
var key = (double.Parse(values[0]), double.Parse(values[1]));
var value = double.Parse(values[2]);
dictionary[key] = value;
}
}
if (File.Exists("result.txt")) File.Move("result.txt", [ DISCUZ_CODE_1 ]quot;result_{DateTime.Now:yyyyMMddHHmmss}).txt");
using var writer = new StreamWriter("result.txt", false, Encoding.UTF8);
foreach (var (key, value) in dictionary)
{
writer.WriteLine([ DISCUZ_CODE_1 ]quot;{key.Item1} {key.Item2} {value}");
}

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