Merge branch 'develop' of ifflinux.iff.kfa-juelich.de:fleur into develop

5d9f8097 · Uliana Alekseeva · a2255174 · 9fb9f6ba · 5d9f8097 · 5d9f8097
Commit 5d9f8097 authored Jun 09, 2017 by Uliana Alekseeva
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
-build:
-  image: ubuntu:16.10
+#build-gfortran:
+#  image: ubuntu:16.10
+#  stage: build
+#  cache: 
+#     paths:
+#       - build
+#  script:
+#    - apt-get update -qq && apt-get install -y -qq build-essential gfortran gfortran-6 g++-6 gcc-6 binutils-gold git cmake libxml2-dev liblapack-dev libblas-dev doxygen
+#    - cd /builds/fleur/fleur; ./configure.sh AUTO; cd build; make 
+#test-gfortran:
+#  image: ubuntu:16.10
+#  stage: test
+#  cache:
+#     paths:
+#       - build
+#  script:
+#    - apt-get update -qq && apt-get install -y -qq build-essential gfortran gfortran-6 g++-6 gcc-6 binutils-gold git cmake libxml2-dev liblapack-dev libblas-dev doxygen
+#    - cd /builds/fleur/fleur/build;ctest
+
+
+build-pgi:
+  image: hopobcn/pgi-ce
  stage: build
  cache: 
     paths:
       - build
  script:
-    - apt-get update -qq && apt-get install -y -qq build-essential gfortran gfortran-6 g++-6 gcc-6 binutils-gold git cmake libxml2-dev liblapack-dev libblas-dev doxygen
-    - cd /builds/fleur/fleur; ./configure.sh AUTO; cd build; make 
-test:
-  image: ubuntu:16.10
+    - apt-get update -qq && apt-get install -y -qq cmake libxml2-dev
+    - cd /builds/fleur/fleur; ./configure.sh AUTO debug; cd build; make 
+test-pgi:
+  image: hopobcn/pgi-ce
  stage: test
  cache:
     paths:
       - build
  script:
-    - apt-get update -qq && apt-get install -y -qq build-essential gfortran gfortran-6 g++-6 gcc-6 binutils-gold git cmake libxml2-dev liblapack-dev libblas-dev doxygen
-    - cd /builds/fleur/fleur/build;ctest
-
+    - apt-get update -qq && apt-get install -y -qq cmake libxml2-dev 
+    - cd /builds/fleur/fleur/build;ctest
\ No newline at end of file
--- a/cmake/compilerflags.cmake
+++ b/cmake/compilerflags.cmake
@@ -10,6 +10,7 @@ if (${CMAKE_Fortran_COMPILER_ID} MATCHES "Intel")
   set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -C -traceback -O0 -g -ftrapuv -check uninit -check pointers -CB ")
 elseif(${CMAKE_Fortran_COMPILER_ID} MATCHES "PGI")
   message("PGI Fortran detected")
+   set(CMAKE_SHARED_LIBRARY_LINK_Fortran_FLAGS "") #fix problem in cmake
   set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mp -Mr8 -Mr8intrinsics  -Mcuda:kepler+ -ta:tesla:cuda7.5 -DUSE_STREAMS -DNUM_STREAMS=${N_STREAMS} -Minfo=accel -acc")
   set(CMAKE_Fortran_FLAGS_RELEASE "${CMAKE_Fortran_FLAGS_RELEASE} -fast -O3")
   set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -C -traceback -O0 -g -Mchkstk -Mchkptr")

--- a/init/bandstr1.F
+++ b/init/bandstr1.F
@@ -154,15 +154,15 @@
 ! nomal labels
 !
      IF (iachar(ssy(1)) < aoff ) THEN
-        WRITE (27,907) ssy(1),d(1)
+        WRITE (27,907) ssy(1),d(1),achar(92)
      ELSE
-        WRITE (27,907) " ",d(1)
+        WRITE (27,907) " ",d(1),achar(92)
      ENDIF
      DO n = 2, nosyp-1
        IF (iachar(ssy(n)) < aoff ) THEN 
-          WRITE (27,908) ssy(n),d(n)
+          WRITE (27,908) ssy(n),d(n),achar(92)
        ELSE
-          WRITE (27,908) " ",d(n)
+          WRITE (27,908) " ",d(n),achar(92)
        ENDIF
      ENDDO
      IF (iachar(ssy(nosyp)) < aoff ) THEN
@@ -182,8 +182,8 @@
 ! now write the rest
 !
      WRITE (27,910) 
-      WRITE (27,911) d(nosyp)+0.00001
-      IF (input%jspins == 2) WRITE (27,912)
+      WRITE (27,911) d(nosyp)+0.00001,achar(92)
+      IF (input%jspins == 2) WRITE (27,912) achar(92)
      WRITE (27,913)
      CLOSE (27)

@@ -194,22 +194,12 @@
 904  FORMAT ('set title "',a,'"')
 905  FORMAT ('set arrow from',f9.5,', -9.0 to',f9.5,',  5.0 nohead')
 906  FORMAT ('set arrow from',f9.5,', 0.0 to',f9.5,', 0.0 nohead lt 3')
-#ifdef CPP_AIX
- 907  FORMAT ('set xtics ("',a1,'"',f9.5,', \\')
- 908  FORMAT ('           "',a1,'"',f9.5,', \\')
-#else
- 907  FORMAT ('set xtics ("',a1,'"',f9.5,', \')
- 908  FORMAT ('           "',a1,'"',f9.5,', \')
-#endif
+ 907  FORMAT ('set xtics ("',a1,'"',f9.5,', ',a)
+ 908  FORMAT ('           "',a1,'"',f9.5,', ',a)
 909  FORMAT ('           "',a1,'"',f9.5,'  )')
 910  FORMAT ('set ytics -8,2,4')
-#ifdef CPP_AIX
- 911  FORMAT ('plot [0:',f9.5,'] [-9:5] \\')
- 912  FORMAT ('"bands.2" using 1:($2+0.00)  w p pt 12 ps 0.5, \\')
-#else
- 911  FORMAT ('plot [0:',f9.5,'] [-9:5] \')
- 912  FORMAT ('"bands.2" using 1:($2+0.00)  w p pt 12 ps 0.5, \')
-#endif
+ 911  FORMAT ('plot [0:',f9.5,'] [-9:5] ',a)
+ 912  FORMAT ('"bands.2" using 1:($2+0.00) w p pt 12 ps 0.5,',a)
 913  FORMAT ('"bands.1" using 1:($2+0.00)  w p pt  7 ps 0.5')
 914  FORMAT ('set label "',a1,'" at ',f9.5,
     +        ', -9.65 center font "Symbol,20"')

--- a/main/fleur_init.F90
+++ b/main/fleur_init.F90
@@ -119,7 +119,7 @@
          !-t3e
          IF (mpi%irank.EQ.0) THEN
             CALL startXMLOutput()
-#if !(defined(__TOS_BGQ__)||defined(__PGI))
+#ifndef __TOS_BGQ__
             !Do not open out-file on BlueGene
             IF (judft_was_argument("-info")) THEN
                  CLOSE(6)

--- a/optional/plotdop.f90
+++ b/optional/plotdop.f90
@@ -217,13 +217,7 @@
                                      IF (xsf) THEN
                                         write(55,*) xdnout
                                      ELSE
-                                         IF (twodim) THEN
-                                            WRITE(55,'(3e15.7)')&
-     &                                           point(1:2),xdnout
-                                         ELSE
-                                            WRITE(55,'(4e15.7)') point&
-     &                                           ,xdnout
-                                         ENDIF
+                                            WRITE(55,'(4e15.7)') point ,xdnout
                                      ENDIF
                                      CYCLE xloop
                                   ENDIF
@@ -242,11 +236,7 @@
                       IF (xsf) THEN
                          write(55,*) xdnout
                       ELSE
-                          IF (twodim) THEN
-                             WRITE(55,'(3e15.7)') point(1:2),xdnout
-                          ELSE
-                             WRITE(55,'(4e15.7)') point(:),xdnout
-                          ENDIF
+                          WRITE(55,'(4e15.7)') point(:),xdnout
                       ENDIF
                       CYCLE xloop
                    END IF
@@ -259,11 +249,7 @@
                          IF (xsf) THEN
                             WRITE(55,*) xdnout
                          ELSE
-                             IF (twodim) THEN
-                                WRITE (55,'(3e15.7)') point(1:2),xdnout
-                             ELSE
-                                WRITE (55,'(4e15.7)') point(:),xdnout
-                             ENDIF
+                             WRITE (55,'(4e15.7)') point(:),xdnout
                          ENDIF
                          CYCLE xloop
                       END IF
@@ -275,11 +261,7 @@
                    IF (xsf) THEN
                       WRITE(55,*) xdnout
                    ELSE
-                       IF (twodim) THEN
-                          WRITE(55,'(3e15.7)') point(1:2),xdnout
-                       ELSE
-                          WRITE(55,'(4e15.7)') point(:),xdnout
-                       ENDIF
+                       WRITE(55,'(4e15.7)') point(:),xdnout
                    ENDIF
                 ENDDO xloop
              ENDDO

--- a/tests/scripts/judft_tests.pm
+++ b/tests/scripts/judft_tests.pm
@@ -30,7 +30,7 @@ sub execute_test($$$$){
        #run all stages of the test
 	for(my $stage=1;$stage<=$stages;$stage++){
 	    print "Stage: $stage / $stages\n";
-		do "test.run$stage";
+		eval `cat test.run$stage`;
 	}   
 	chdir($old_dir);
 	my $time=time()-$starttime;
@@ -46,8 +46,19 @@ sub test_applicable($$){


    #read description of test
-    do "tests/$testdir/test.desc";
-
+    eval `cat tests/$testdir/test.desc`;
+    
+    #open(DESC,"<tests/$testdir/test.desc") or die "Could not open tests/$testdir/test.desc";
+    #LINE:while(<DESC>){
+    #    next LINE if /^#/;  # discard comments
+    #	if (/NAME:(.*)/){
+    #	    $test_name=$1;
+    #	}
+    #	if (/STAGES:(.*)/){
+    #	    $test_stages=$1*1;
+    #	}
+    #}
+    #close(DESC);
    #check if executable name starts with code name
    #if (!($exec=~/^\Q$test_code\E/i)){
    #	return (0,"");
@@ -62,9 +73,9 @@ sub test_applicable($$){
 #    if ($exec=~/_INVS/){
 #	return (0,"") if ($test_requirements{"complex"}==1);
 #    }
-    if (!($exec=~/_MPI/)){
-	return (0,"") if ($test_requirements{"MPI"}==1);
-    }
+#    if (!($exec=~/_MPI/)){
+#	return (0,"") if ($test_requirements{"MPI"}==1);
+#    }
    return ($test_stages,$test_name);
 }
 	
--- a/tests/tests/CuDOSXML/test.run1
+++ b/tests/tests/CuDOSXML/test.run1
@@ -7,6 +7,6 @@ jt::testrun("$executable -xmlInput",$workdir);

 #now test output
 $result=jt::test_fileexists("$workdir/DOS.1");
-$result+=jt::test_grepnumber("$workdir/DOS.1","10.88842","10.88842  (.....)",0.107,0.0001);
+$result+=jt::test_grepnumber("$workdir/DOS.1","10.86","10.86[^ ]*  (.....)",0.107,0.001);

 jt::stageresult($workdir,$result,"1");