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fleur
fleur
Commits
5d9f8097
Commit
5d9f8097
authored
Jun 09, 2017
by
Uliana Alekseeva
Browse files
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Merge branch 'develop' of ifflinux.iff.kfa-juelich.de:fleur into develop
parents
a2255174
9fb9f6ba
Changes
7
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7 changed files
with
62 additions
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59 deletions
+62
-59
.gitlab-ci.yml
.gitlab-ci.yml
+28
-9
cmake/compilerflags.cmake
cmake/compilerflags.cmake
+1
-0
init/bandstr1.F
init/bandstr1.F
+10
-20
main/fleur_init.F90
main/fleur_init.F90
+1
-1
optional/plotdop.f90
optional/plotdop.f90
+4
-22
tests/scripts/judft_tests.pm
tests/scripts/judft_tests.pm
+17
-6
tests/tests/CuDOSXML/test.run1
tests/tests/CuDOSXML/test.run1
+1
-1
No files found.
.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))
#if
ndef __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","10.8
8842","10.88842 (.....)",0.107,0.0
001);
$result+=jt::test_grepnumber("$workdir/DOS.1","10.8
6","10.86[^ ]* (.....)",0.107,0.
001);
jt::stageresult($workdir,$result,"1");
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