用Perl脚本实现MS批量任务

以前看过一个用Windows的batch批处理批量提交计算任务的帖子，可实用性不高。昨天研究了一下用perl脚本控制ms任务的方法，写了两个用castep收敛性测试的脚本，跟大家参考。perl脚本的编写和执行技巧可以参考ms 的联机帮助文档，对于重复性的劳动，脚本还是很有帮助的:D

1. 截断能收敛测试脚本

#!perl

use strict;
use MaterialsScript qw(:all);

# initial files preparation
my $myDoc=$Documents{"WO3.xsd"};#定义要计算的模型文件
my $myStudyTable=Documents->new("energy-encut.std");#新建StudyTable存放计算结构，第一列是截断能，第二列是体系总能
my $mySheet=$myStudyTable->ActiveSheet;
$mySheet->ColumnHeading(0)="Enegy Cutoff(eV)";
$mySheet->ColumnHeading(1)="Final Enegy(eV)";

# castep single calculation
my $castep=Modules->CASTEP;
my $startEnergy=200;#测试起点:200 eV
my $endEnergy=500;#测试终点: 500 eV
my $intervalEnergy=20;#测试点间隔
my $sumIteration=($endEnergy-$startEnergy)/$intervalEnergy;

#循环计算每个截断能测试点的单点能
for(my $counter=0;$counter<=$sumIteration;++$counter){
        my $energyCutoff=$startEnergy+$intervalEnergy*$counter;

        $castep->ChangeSettings(
                Settings(Quality=>"Fine",
                UseCustomEnergyCutoff=>"Yes",
                EnergyCutoff=>$energyCutoff));#这里设置截断能为测试点的截断能
        $castep->Energy->Run($myDoc);
        
        $mySheet->Cell($counter,0)=$energyCutoff;
        
        #read final energy from castep output files
        #下面这一段提取castep文件中的总能，即Final energy后面的结果
        foreach my $line (@{$Documents{"WO3.castep"}->Lines}) {
    if ($line=~/^Final energy/){
            my $finalEnergy = substr($line,31,15);
            print $energyCutoff,"\t",$finalEnergy,"\n";
            $mySheet->Cell($counter,1)=$finalEnergy;#将总能结果放入StudyTable
    }}
}

2. k点收敛测试脚本

#!perl

use strict;
use MaterialsScript qw(:all);

# initial files preparation
my $myDoc=$Documents{"WO3.xsd"};
my $myStudyTable=Documents->new("energy-kpts.std");
my $mySheet=$myStudyTable->ActiveSheet;
$mySheet->ColumnHeading(0)="k-points";
$mySheet->ColumnHeading(1)="Final Enegy(eV)";

# castep single calculation
my $castep=Modules->CASTEP;
my $start=1;
my $end=12;
my $interval=1;
my $sum=($end-$start)/$interval;

for(my $counter=0;$counter<=$sum;++$counter){
        my $kpts=$start+$interval*$counter;
        $castep->ChangeSettings(
                Settings(Quality=>"Fine",
                UseCustomEnergyCutoff=>"Yes",EnergyCutoff=>400,
                KPointDerivation=>"CustomGrid",ParameterA=>$kpts,ParameterB=>$kpts,ParameterC=>$kpts));
        $castep->Energy->Run($myDoc);
        $Documents{"WO3.castep"}->SaveAs("$kpts.txt");
        
        $mySheet->Cell($counter,0)=$kpts."x".$kpts."x".$kpts;
        #read final energy from castep output files
        foreach my $line (@{$Documents{"$kpts.txt"}->Lines}) {
    if ($line=~/^Final energy/){
            my $finalEnergy = substr($line,31,15);
            print $kpts."x".$kpts."x".$kpts."\t".$finalEnergy,"\n";
            $mySheet->Cell($counter,1)=$finalEnergy;
    }}
}