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fleur
fleur
Commit 5d9f8097 authored by Uliana Alekseeva's avatar Uliana Alekseeva
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Merge branch 'develop' of ifflinux.iff.kfa-juelich.de:fleur into develop

parents a2255174 9fb9f6ba
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.gitlab-ci.yml
View file @ 5d9f8097
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
cmake/compilerflags.cmake
View file @ 5d9f8097
......@@ -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")
......
init/bandstr1.F
View file @ 5d9f8097
......@@ -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"')
......
main/fleur_init.F90
View file @ 5d9f8097
......@@ -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)
......
optional/plotdop.f90
View file @ 5d9f8097
......@@ -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
......
tests/scripts/judft_tests.pm
View file @ 5d9f8097
......@@ -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);
}
tests/tests/CuDOSXML/test.run1
View file @ 5d9f8097
......@@ -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");
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