source: ThirdParty/mpqc_open/src/bin/mpqc/validate/makeccain.pl.in@ dabe63

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes
Last change on this file since dabe63 was 860145, checked in by Frederik Heber <heber@…>, 8 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'

  • Property mode set to 100644
File size: 1.0 KB
Line 
1#!/usr/bin/env perl
2#eval 'exec perl $0 $*'
3# if 0;
4
5$libsc = "@sclibdir@/cca";
6$libgeneric = "@CCA_CHEM_LIB@";
7
8use Getopt::Long;
9
10$scref="";
11$dir=".";
12$help=0;
13GetOptions("scref=s" => \$scref,
14 "dir=s" => \$dir,
15 "help!" => \$help );
16
17if( $scref eq "" ) {
18 print "error: value required for --scref\n";
19 exit(0);
20}
21$dir =~ s/\/^//;
22$scref =~ s/\/^//;
23
24if ($help) {
25 print "Usage: $ARGV[0] [options] [file1] [file2] ...\n";
26 print "Options:\n";
27 print " --scref dir path to ref directory\n";
28 print " --dir dir path to output dir\n";
29 print " --help print this help\n";
30 exit 0;
31}
32
33foreach (@ARGV) {
34
35 chomp;
36 $full_input_file = $_;
37 $full_input_file =~ m/([^\/]*)\/?$/;
38 $input_file = $1;
39 open INPUT,"<$full_input_file";
40 open OUTPUT,">$dir/$input_file.in";
41
42 while (<INPUT>) {
43 $line = $_;
44 $line =~ s/%LIBSC%/$libsc/;
45 $line =~ s/%LIBGENERIC%/$libgeneric/;
46 $line =~ s/%SCREF%/$scref/;
47 print OUTPUT "$line";
48 }
49
50 close INPUT;
51 close OUTPUT;
52}
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