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fleur
fleur
Commits
5289694a
Commit
5289694a
authored
Jun 27, 2018
by
S.Rost
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Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop
parents
f372a0af
f7ac2622
Changes
5
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5 changed files
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24 additions
and
10 deletions
+24
-10
cmake/machines/INTEL_MPI_COMPILER.sh
cmake/machines/INTEL_MPI_COMPILER.sh
+6
-0
external/chase/install_chase.sh
external/chase/install_chase.sh
+1
-6
external/chase/src/ChASE.tgz
external/chase/src/ChASE.tgz
+0
-0
external/elpa/install_elpa.sh
external/elpa/install_elpa.sh
+15
-2
tests/CMakeLists.txt
tests/CMakeLists.txt
+2
-2
No files found.
cmake/machines/INTEL_MPI_COMPILER.sh
View file @
5289694a
...
...
@@ -3,4 +3,10 @@ export FC=${FC:=mpiifort}
export
CC
=
${
CC
:
=mpiicc
}
export
CXX
=
${
CXX
:
=mpiicpc
}
#Set environment variables usefull for external dependencies, e.g. ELPA
export
CFLAGS
=
-mkl
export
CMAKE_Fortran_FLAGS
=
"
$CMAKE_Fortran_FLAGS
-mkl"
export
FCFLAGS
=
-mkl
export
LIBS
=
"-mkl -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64"
export
SCALAPACK_LDFLAGS
=
"-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64"
external/chase/install_chase.sh
View file @
5289694a
...
...
@@ -3,12 +3,7 @@
cd
src
if
[
!
-r
ChASE
]
then
if
[
-r
ChASE.tgz
]
then
tar
zxf ChASE.tgz
else
#git clone https://github.com/SimLabQuantumMaterials/ChASE.git
fi
git clone https://github.com/SimLabQuantumMaterials/ChASE.git
fi
cd
..
...
...
external/chase/src/ChASE.tgz
deleted
100644 → 0
View file @
f372a0af
File deleted
external/elpa/install_elpa.sh
View file @
5289694a
elpa_version
=
2017.11.001
#elpa_version=2017.11.001
elpa_version
=
2018.05.001.rc1
if
[
!
-r
elpa-
${
elpa_version
}
]
then
#Get the file with the code
...
...
@@ -6,7 +7,7 @@ then
tar
xzf elpa-
${
elpa_version
}
.tar.gz
cd
elpa-
${
elpa_version
}
#configure
./configure
--
disable-doxygen-doc
--enable-shared
=
no
--disable-mpi-module
--enable-openmp
--prefix
=
$PWD
/INSTALL_DIR
./configure
--
enable-c-tests
=
no
--disable-doxygen-doc
--enable-shared
=
no
--disable-mpi-module
--disable-legacy
--enable-openmp
--prefix
=
$PWD
/INSTALL_DIR
#Compile&test (This will take a while)
make
#Do make install
...
...
@@ -14,5 +15,17 @@ then
cd
..
fi
#Store the installation location
if
[[
-r
$PWD
/INSTALL_DIR/lib/libelpa.a
]]
||
[[
-r
$PWD
/INSTALL_DIR/lib/libelpa_openmp.a
]]
then
echo
"libelpa.a found"
else
#Try to copy files manually if make install failed
mkdir
$PWD
/INSTALL_DIR
mkdir
$PWD
/INSTALL_DIR/lib/
cp
elpa-
${
elpa_version
}
/.libs/
*
$PWD
/INSTALL_DIR/lib/
mkdir
$PWD
/INSTALL_DIR/include
cp
elpa-
${
elpa_version
}
/modules/
*
elpa-
${
elpa_version
}
/private_modules/
*
$PWD
/INSTALL_DIR/include
fi
FLEUR_LIBDIR
=
"
$PWD
/INSTALL_DIR/lib
$FLEUR_LIBDIR
"
FLEUR_INCLUDEDIR
=
"
$PWD
/INSTALL_DIR/include
$FLEUR_INCLUDEDIR
"
tests/CMakeLists.txt
View file @
5289694a
...
...
@@ -2,9 +2,9 @@ enable_testing()
set
(
SerialParallelTests CuBulk CuBulkXML SiLOXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML
Fe_bct Fe_bctXML PTO PTOXML Fe_1l_SOC Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC Fe_bct_SOCXML Fe_fccXML
GaAsMultiUForceXML SiFilmPlotXML SiFilmSlicePlotXML CoMCDXML Fe_Kerker
)
GaAsMultiUForceXML SiFilmPlotXML SiFilmSlicePlotXML CoMCDXML Fe_Kerker
Fe_bct_LOXML
)
set
(
SerialOnlyTests Fe_bct_LO Fe_
bct_LOXML Fe_fcc
TiO2eels TiO2eelsXML
)
set
(
SerialOnlyTests Fe_bct_LO Fe_
fcc
)
#
TiO2eels TiO2eelsXML)
set
(
InpgenTests Si_plain Si_plain_explicit Si_full_para
)
# Si_kpt Si_kden Si_round_trip)
set
(
Testdirs
${
SerialParallelTests
}
${
SerialOnlyTests
}
)
...
...
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