Added testing facilities using ctest. Read tests/REAME.tests for more details

cmake/Files_and_Targets.txt

@@ -29,7 +29,7 @@ include(mix/CMakeLists.txt)
 include(vgen/CMakeLists.txt)
 include(inpgen/CMakeLists.txt)
 include(docs/CMakeLists.txt)
-
+include(tests/CMakeLists.txt)
 if (${Fleur_uses_MPI})
   include(mpi/CMakeLists.txt)
 endif()

tests/CMakeLists.txt

+enable_testing()
+
+add_test(CuBulk ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl CuBulk "${CMAKE_BINARY_DIR}/fleur")
+#add_test(NAME test2 WORKING_DIRECTORY tests COMMAND $ENV{HOME}/bin/testcmake a1 a2 )
+add_test(test $ENV{HOME}/bin/testcmake arg1 arg2 )

tests/README.tests

+This directory and its subdirectories contain the automatic tests for FLEUR.
+
+They can be executed after compiling by running "ctest".
+
+The following changes have to me made to create a new test:
+
+A) Create the test scripts. Follow for example the files in tests/tests/CuBulk
+1. create a sub-directory under tests/tests/TESTNAME containing your testcase
+2. in TESTNAME create a test.desc file describing the test
+3. in TESTNAME directory create one or more test.run1, test.run2... etc files that will be executed
+4. in TESTNAME/file put files you need 
+ 
+B) Add the test to tests/CMakeLists.txt again copying an existing example.

tests/scripts/jt.pm

+package jt;
+@EXPORT="";
+
+use POSIX;
+use strict;
+sub initlog($$$){
+    my $workdir=shift;
+    my $test_name=shift;
+    my $config_name=shift;
+    if (-r "$workdir/../test.log"){
+	system("cat $workdir/../test.log >>$workdir/../test.oldlogs");
+    }
+    open(LOG,">$workdir/../test.log");
+    print LOG "Configuration: $config_name\n";
+    print LOG "*************************************\n";
+    print LOG POSIX::strftime("%m/%d/%Y %H:%M:%S\n", localtime);
+    print LOG "Starting\n";
+    print  "Configuration: $config_name\n";
+    print  "Test: $test_name\n";
+    print  "Workdir: $workdir\n";     
+}
+
+sub stoplog($){
+    my $time=shift;
+    print LOG "Finished after: $time\n";
+    close(LOG);
+}
+
+sub copyfile($$){
+    my $from=shift;
+    my $to=shift;
+    use POSIX;
+    print LOG POSIX::strftime("%m/%d/%Y %H:%M:%S--", localtime);
+    print LOG "Copying $from -> $to:";
+
+    system("cp $from $to");
+    my $res=system("diff -q $from $to");
+    
+    if ($res==0) {print LOG "Done\n";}
+       else {print LOG "Failed\n";}
+}
+sub movefile($$){
+    my $from=shift;
+    my $to=shift;
+    use POSIX;
+    print LOG POSIX::strftime("%m/%d/%Y %H:%M:%S--", localtime);
+    print LOG "Moving $from -> $to:";
+
+    system("mv $from $to");
+    print LOG "Done\n";
+}
+sub deletefile($){
+    my $from=shift;
+    use POSIX;
+    print LOG POSIX::strftime("%m/%d/%Y %H:%M:%S--", localtime);
+    print LOG "Deleting $from";
+
+    system("rm $from ");
+    print LOG "Done\n";
+}
+
+sub testrun($$){
+    my $ex=shift;
+    my $dir=shift;
+
+    print LOG POSIX::strftime("%m/%d/%Y %H:%M:%S--", localtime);
+    print LOG "Running $ex:";
+    
+    if (system("cd $dir;$ex")==0){
+	print LOG "Done\n";}
+       else {
+	   print LOG "Failed\n";}
+
+    print LOG POSIX::strftime("%m/%d/%Y %H:%M:%S--", localtime);
+    print LOG "Finished execution\n";
+}
+
+sub test_fileexists($){
+    my $file=shift;
+    print LOG POSIX::strftime("%m/%d/%Y %H:%M:%S--", localtime);
+    print LOG "Testing for $file:";
+    
+    if (-r $file){
+	print LOG "Exists\n";
+	return 0;
+    }else{
+	print LOG "Not found\n";
+	return 1;
+    }
+}
+
+sub test_grepexists($$){
+    my $file=shift;
+    my $text=shift;
+    print LOG POSIX::strftime("%m/%d/%Y %H:%M:%S--", localtime);
+    print LOG "Grep for $text in $file:";
+
+    if (system("grep -q \"$text\" $file")==0){
+    print LOG "Found\n";
+	return 0;
+    }else{
+	print LOG "Not found\n";
+	return 1;
+    }
+}
+
+sub test_grepnumber($$$$$){
+    my $file=shift;
+    my $grepfor=shift;
+    my $reg=shift;
+    my $value=shift;
+    my $tol=shift;
+
+    print LOG POSIX::strftime("%m/%d/%Y %H:%M:%S--", localtime);
+    print LOG "Grep for $grepfor in $file:";
+
+    my $l=`grep \"$grepfor\" $file`;
+
+    
+    $l=~m/$reg/s;
+
+    
+    print LOG "$1 == $value:";
+
+    if (abs($1-$value)<$tol){
+	print LOG "ok\n";
+	return 0;
+    }else{
+	print LOG "failed\n";
+	return 1;
+    }
+}
+
+       
+
+
+sub stageresult($$$){
+    my $workdir=shift;
+    my $result=shift;
+    my $stage=shift;
+    
+    system("rm -f $workdir/test_$stage.*");
+    if ($result==0){
+	system("touch $workdir/test_$stage.ok");
+	print "Stage $stage passed\n";
+    }else{
+	system("touch $workdir/test_$stage.failed");
+	print "Stage $stage failed\n";
+    }
+    
+}
+
+sub testresult($){
+    my $workdir=shift;
+    my $result;
+
+    system("rm -f $workdir/test.ok $workdir/test.failed");
+    $result=1 if (system("ls $workdir/test_?.failed 2>/dev/null")==0);
+
+    if ($result==0){
+	system("touch $workdir/test.ok");
+	print "Test passed\n";
+	exit 0;
+
+    }else{
+	system("touch $workdir/test.failed");
+	print  "Test failed\n";
+	die "Test failed";
+    }
+}
+
+    

tests/scripts/judft_tests.pm

+package judft_tests;
+@EXPORT="";
+
+use jt;
+
+#This runs a single test
+sub execute_test($$$$){
+    my $testdir=shift;
+    my $exec=shift;
+    my $mpi=shift;
+    $workdir=shift;
+
+    #is this test ok for the current configuration?
+    my ($stages,$test_name)=
+               test_applicable($testdir,$exec);
+    if ($stages>0) {
+	$executable="$mpi $exec";
+	my $starttime=time();
+	jt::initlog($workdir,$test_name,$executable);
+    #prepare the workdir
+	if (-r $workdir){
+	    system("rm -f $workdir/*");
+	}else{
+	    die "Invalid workdir:$workdir" if (system("mkdir $workdir"));
+	}
+    
+	my $old_dir=`pwd`;
+	chomp $old_dir;
+	chdir("tests/$testdir");
+        #run all stages of the test
+	for(my $stage=1;$stage<=$stages;$stage++){
+	    print "Stage: $stage / $stages\n";
+		do "test.run$stage";
+	}   
+	chdir($old_dir);
+	my $time=time()-$starttime;
+	jt::stoplog($time);
+    }
+    jt::testresult($workdir);
+}    
+    
+
+sub test_applicable($$){
+    my $testdir=shift;
+    my $exec=shift;   
+
+
+    #read description of test
+    do "tests/$testdir/test.desc";
+
+    #check if executable name starts with code name
+    #if (!($exec=~/^\Q$test_code\E/i)){
+    #	return (0,"");
+    #}
+    #test requirements
+    if ($exec=~/_SOC/){
+	return (0,"") if ($test_requirements{"SOC"}==0);
+    }else{
+	return (0,"") if ($test_requirements{"SOC"}==1);
+    }
+    if ($exec=~/_INVS/){
+	return (0,"") if ($test_requirements{"complex"}==1);
+    }
+    if (!($exec=~/_MPI/)){
+	return (0,"") if ($test_requirements{"MPI"}==1);
+    }
+    return ($test_stages,$test_name);
+}
+	

tests/test.pl

+#!/usr/bin/perl
+# Driver for cmake testing of FLEUR
+# See README.tests for details
+
+use strict;
+my $dir;
+BEGIN{
+$dir=$0;
+$dir=~s/test.pl//;
+}
+use lib "$dir/scripts";
+
+use judft_tests;
+
+my $testdir=shift;
+my $executable=shift;
+my $mpi=shift;
+my $workdir="$ENV{PWD}/Testing/work"; 
+chdir($dir);
+
+judft_tests::execute_test($testdir,$executable,$mpi,$workdir);

tests/tests/CuBulk/files/enpara

+     energy parameters for window 1 spin 1 mix=  1.000000
+     atom     s        p        d        f
+ -->  1   0.22652  0.22652  0.21267  0.22652 change: TTTT skiplo:   0
+ -->  2   0.22652  0.22652  0.21267  0.22652 change: TTTT skiplo:   0

tests/tests/CuBulk/files/inp

+strho=F,film=f,dos=F,isec1=99,ndir= 0,secvar=F
+FLEUR input generated with ASE                                                  
+squ p4m ,invs=t,zrfs=t,invs2=T,jspins=1,l_noco=F,l_J=F
+     4.815397  
+    6.81           6.81            0.97000000
+pz     non-relativi
+igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
+    
+  2
+**********************************
+Cu  29    7   12  935  2.200000  0.013000
+    
+ 1,force =T,nlo= 0,llo=
+  0.000000  0.000000  1.0       2.000000
+**********************************
+Cu  29    7   12  935  2.200000  0.013000
+    
+ 1,force =T,nlo= 0,llo=
+  1.000000  1.000000  0.000000  2.000000
+**********************************
+ 15.000000 10.000000
+vchk=t,cdinf=f,pot8=F,gw=0,gw_neigd=  0
+lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=T
+  8  8
+  1  0
+Window # 1
+  -0.80000   0.50000  22.00000
+   3.50000 =kmax
+gauss=F   0.00100tria=F
+  0.000000  0.000000,l_soc=F,spav=F,off=F
+frcor=F,slice=F,ctail=T,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F
+itmax= 1,maxiter= 99,imix= 7,alpha=  0.05,spinf=  2.00
+swsp=F  1.00 -0.50
+lflip=F  1  1
+vacdos=F,layers= 0,integ=F,star=F,nstars= 0     0.00     0.00     0.00     0.00,nstm=0,tworkf=  0.000000
+ 
+iplot=F,score=F,plpot=F,band=F
+  0  0.000000  0.000000,nnne=  0,pallst=F
+xa=   2.00000,thetad= 330.00000,epsdisp=   0.00001,epsforce=   0.00001
+relax 111 111
+emin_dos=  -0.50000,emax_dos=   0.50000,sig_dos=   0.01500
+nkpt=  4

tests/tests/CuBulk/files/kpts

+    3        8.0000000000
+   3.00000   3.00000   2.00000   8.00000
+   3.00000   1.00000   2.00000  16.00000
+   1.00000   1.00000   2.00000   8.00000

tests/tests/CuBulk/test.desc

+$test_name="Fleur Cu Bulk";
+$test_code="Fleur";
+%test_requirements=("SOC",0);
+$test_stages=2;
+$test_desc=<<EOF
+Simple test of Fleur with two steps:
+1.Generate a starting density
+2.Run 1 iteration and compare fermi-energy & total energy
+EOF
+;

tests/tests/CuBulk/test.run1

+#juDFT Testscript
+
+jt::copyfile("files/inp",$workdir);
+jt::copyfile("files/kpts",$workdir);
+
+jt::testrun($executable,$workdir);
+
+#now test output
+$result=jt::test_fileexists("$workdir/out");
+$result+=jt::test_fileexists("$workdir/cdn1");
+$result+=jt::test_grepexists("$workdir/out","total charge");
+$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
+
+jt::stageresult($workdir,$result,"1");
+
+

tests/tests/CuBulk/test.run2

+#juDFT Testscript
+#The following arguments are passed: executable, working directory
+
+jt::copyfile("files/inp",$workdir);
+jt::copyfile("files/kpts",$workdir);
+jt::copyfile("files/enpara",$workdir);
+	
+jt::testrun($executable,$workdir);
+
+#now test output
+$result=jt::test_grepexists("$workdir/out","it=  1  is completed");
+$result+=jt::test_grepnumber("$workdir/out","new fermi energy",": *([^ ]*)",0.4250,0.0001);
+$result+=jt::test_grepnumber("$workdir/out","total energy=","= *([^ ]*)",-3305.008,0.001);
+$result+=jt::test_grepnumber("$workdir/out","distance of charge densitie","1: *([^ ]*)",49.035,0.001);
+
+jt::stageresult($workdir,$result,"2");