Skip to content

Commit d5499eb

Browse files
zerothizerothi
committed
Merged in new.
2 parents a38b952 + a17d2c4 commit d5499eb

File tree

131 files changed

+1361
-869
lines changed

Some content is hidden

Large Commits have some content hidden by default. Use the searchbox below for content that may be hidden.

131 files changed

+1361
-869
lines changed

‎applications/abinit.bash

Lines changed: 15 additions & 11 deletions
Original file line numberDiff line numberDiff line change
@@ -1,4 +1,4 @@
1-
v=7.6.3
1+
v=7.8.2
22
add_package http://ftp.abinit.org/abinit-$v.tar.gz
33

44
pack_set -s $IS_MODULE -s $BUILD_DIR -s $MAKE_PARALLEL
@@ -57,7 +57,7 @@ if $(is_c intel) ; then
5757
# STUPID, I say!
5858
#pack_set --command "$s -e 's/CFLAGS=\"/CFLAGS=\"-openmp /g' $file"
5959
pack_set --command "sed -i -e 's:\[LloW\]:[A-Za-z]:g' ../configure"
60-
tmp="-mkl=cluster"
60+
tmp="-lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_lapack95_lp64 -lmkl_blas95_lp64 -mkl=parallel"
6161
pack_set --command "$s '$ a\
6262
FCLIBS=\"$tmp\"\n\
6363
LIBS=\"$tmp\"\n\
@@ -66,20 +66,22 @@ with_linalg_libs=\"$tmp\"\n' $file"
6666
pack_set --command "sed -i -e '/LDFLAGS_HINTS/{s:-static-intel::g;s:-static-libgcc::g}' ../configure"
6767

6868
else
69-
pack_set --module-requirement scalapack
7069
if [ $(pack_installed atlas) -eq 1 ]; then
70+
pack_set --module-requirement atlas
7171
pack_set --command "$s '$ a\
7272
with_linalg_incs=\"$(list --INCDIRS atlas)\"\n\
73-
with_linalg_libs=\"$(list --LDFLAGS --Wlrpath atlas scalapack) -lscalapack -llapack_atlas -lf77blas -lcblas -latlas\"' $file"
74-
73+
with_linalg_libs=\"$(list --LDFLAGS --Wlrpath atlas) -lscalapack -llapack -lf77blas -lcblas -latlas\"' $file"
74+
elif [ $(pack_installed openblas) -eq 1 ]; then
75+
pack_set --module-requirement openblas
76+
pack_set --command "$s '$ a\
77+
with_linalg_incs=\"$(list --INCDIRS openblas)\"\n\
78+
with_linalg_libs=\"$(list --LDFLAGS --Wlrpath openblas) -lscalapack -llapack -lopenblas\"' $file"
7579
else
7680
pack_set --module-requirement blas
77-
pack_set --module-requirement lapack
7881
pack_set --command "$s '$ a\
79-
with_linalg_incs=\"$(list --INCDIRS blas lapack)\"\n\
80-
with_linalg_libs=\"$(list --LDFLAGS --Wlrpath blas lapack scalapack) -lscalapack -llapack -lblas\"' $file"
82+
with_linalg_incs=\"$(list --INCDIRS blas)\"\n\
83+
with_linalg_libs=\"$(list --LDFLAGS --Wlrpath blas) -lscalapack -llapack -lblas\"' $file"
8184
fi
82-
#pack_set --command "$s -e 's/CFLAGS=\"/CFLAGS=\"-fopenmp /g' $file"
8385

8486
fi
8587

@@ -143,9 +145,11 @@ fi
143145
# Make commands
144146
tmp=$(get_make_parallel)
145147
pack_set --command "make multi multi_nprocs=${tmp//-j /}"
146-
pack_set --command "make check-local > tmp.test 2>&1" # only check local tests...
148+
# With 7.8+ the testing system has changed.
149+
# We should do some python calls...
150+
#pack_set --command "make check-local > tmp.test 2>&1" # only check local tests...
151+
#pack_set_mv_test tmp.test
147152
pack_set --command "make install"
148-
pack_set --command "mv tmp.test $(pack_get --install-prefix)/"
149153

150154
pack_install
151155

‎applications/ape.bash

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -19,7 +19,7 @@ pack_set --command "./configure" \
1919
pack_set --command "make $(get_make_parallel)"
2020
pack_set --command "make check 2>&1 tmp.test"
2121
pack_set --command "make install"
22-
pack_set --command "mv tmp.test $(pack_get --install-prefix)/test.output"
22+
pack_set_mv_test tmp.test
2323

2424
pack_install
2525

‎applications/bigdft.bash

Lines changed: 14 additions & 11 deletions
Original file line numberDiff line numberDiff line change
@@ -6,7 +6,7 @@ add_package https://launchpad.net/bigdft/1.7/$v/+download/bigdft-$v.tar.bz2
66

77
pack_set -s $IS_MODULE -s $BUILD_DIR -s $MAKE_PARALLEL
88

9-
pack_set --host-reject ntch-l --host-reject zerothi
9+
pack_set --host-reject ntch --host-reject zerothi
1010

1111
pack_set --module-opt "--lua-family bigdft"
1212

@@ -17,23 +17,26 @@ pack_set --module-requirement openmpi \
1717
--module-requirement libxc
1818

1919
tmp=
20-
if $(is_c gnu) ; then
20+
if $(is_c intel) ; then
21+
tmp="--with-ext-linalg='-lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_lapack95_lp64 -lmkl_blas95_lp64 -mkl=sequential'"
22+
tmp="$tmp --with-ext-linalg-path='$MKL_LIB $INTEL_LIB'"
23+
24+
elif $(is_c gnu) ; then
25+
2126
if [ $(pack_installed atlas) -eq 1 ]; then
2227
pack_set --module-requirement atlas
23-
pack_set --module-requirement scalapack
24-
tmp="--with-ext-linalg='-lscalapack -llapack_atlas -lf77blas -lcblas -latlas'"
25-
tmp="$tmp --with-ext-linalg-path='$(list --LDFLAGS --Wlrpath atlas scalapack)'"
28+
tmp="--with-ext-linalg='-lscalapack -llapack -lf77blas -lcblas -latlas'"
29+
tmp="$tmp --with-ext-linalg-path='$(list --LDFLAGS --Wlrpath atlas)'"
30+
elif [ $(pack_installed openblas) -eq 1 ]; then
31+
pack_set --module-requirement openblas
32+
tmp="--with-ext-linalg='-lscalapack -llapack -lopenblas'"
33+
tmp="$tmp --with-ext-linalg-path='$(list --LDFLAGS --Wlrpath openblas)'"
2634
else
2735
pack_set --module-requirement blas
28-
pack_set --module-requirement lapack
29-
pack_set --module-requirement scalapack
3036
tmp="--with-ext-linalg='-lscalapack -llapack -lblas'"
31-
tmp="$tmp --with-ext-linalg-path='$(list --LDFLAGS --Wlrpath blas lapack scalapack)'"
37+
tmp="$tmp --with-ext-linalg-path='$(list --LDFLAGS --Wlrpath blas)'"
3238
fi
3339

34-
elif $(is_c intel) ; then
35-
tmp="--with-ext-linalg='-mkl=cluster -lmkl_scalapack_lp64 -lmkl_lapack95_lp64 -lmkl_blas95_lp64'"
36-
tmp="$tmp --with-ext-linalg-path='$MKL_LIB $INTEL_LIB'"
3740

3841
else
3942
doerr BigDFT "Could not determine compiler..."

‎applications/dftb.bash

Lines changed: 13 additions & 10 deletions
Original file line numberDiff line numberDiff line change
@@ -3,8 +3,7 @@ add_package http://www.student.dtu.dk/~nicpa/packages/dftb+_$v.tar.gz
33

44
pack_set -s $IS_MODULE
55

6-
pack_set --host-reject ntch-l \
7-
--host-reject zeroth
6+
pack_set --host-reject ntch-l --host-reject zerothi
87

98
pack_set --module-opt "--lua-family dftb+"
109

@@ -39,11 +38,6 @@ LIB_BLAS = $MKL_LIB -lmkl_blas95_lp64\n\
3938
LIBOPT = $MKL_LIB' $tmp"
4039

4140
else
42-
if [ $(pack_installed atlas) -eq 1 ] ; then
43-
pack_set --module-requirement atlas
44-
else
45-
pack_set --module-requirement blas --module-requirement lapack
46-
fi
4741
pack_set --command "sed -i '1 a\
4842
FC90 = $FC\n\
4943
FC90OPT = $FCFLAGS $FLAG_OMP \n\
@@ -53,16 +47,25 @@ CPPPOST = \$(ROOT)/utils/fpp/fpp.sh general\n\
5347
LN = \$(FC90) \n\
5448
LNOPT = $FLAG_OMP' $tmp"
5549

56-
if [ $(pack_installed atlas) -eq 1 ] ; then
50+
if [ $(pack_installed atlas) -eq 1 ]; then
51+
pack_set --module-requirement atlas
5752
pack_set --command "sed -i '$ a\
5853
ATLASOPT = $(list --LDFLAGS --Wlrpath atlas)\n\
59-
LIB_LAPACK = \$(ATLASOPT) -llapack_atlas\n\
54+
LIB_LAPACK = \$(ATLASOPT) -llapack\n\
6055
LIB_BLAS = \$(ATLASOPT) -lf77blas -lcblas -latlas\n\
56+
LIBOPT = \$(ATLASOPT)' $tmp"
57+
elif [ $(pack_installed openblas) -eq 1 ]; then
58+
pack_set --module-requirement openblas
59+
pack_set --command "sed -i '$ a\
60+
ATLASOPT = $(list --LDFLAGS --Wlrpath openblas)\n\
61+
LIB_LAPACK = \$(ATLASOPT) -llapack\n\
62+
LIB_BLAS = \$(ATLASOPT) -lopenblas\n\
6163
LIBOPT = \$(ATLASOPT)' $tmp"
6264
else
65+
pack_set --module-requirement blas
6366
pack_set --command "sed -i '$ a\
6467
BLASOPT = $(list --LDFLAGS --Wlrpath blas)\n\
65-
LAPACKOPT = $(list --LDFLAGS --Wlrpath lapack)\n\
68+
LAPACKOPT = $(list --LDFLAGS --Wlrpath blas)\n\
6669
LIB_LAPACK = \$(LAPACKOPT) -llapack\n\
6770
LIB_BLAS = \$(BLASOPT) -lblas\n\
6871
LIBOPT = \$(LAPACKOPT) \$(BLASOPT)' $tmp"

‎applications/dftd3.bash

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -4,7 +4,7 @@ add_package --directory dftd3.3.0.2 \
44
pack_set -s $IS_MODULE
55

66
pack_set --host-reject ntch
7-
pack_set --host-reject zero
7+
pack_set --host-reject zerothi
88
pack_set --module-opt "--lua-family dftd3"
99

1010
pack_set --install-query $(pack_get --install-prefix)/bin/dftd3

‎applications/elk.bash

Lines changed: 13 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -1,7 +1,9 @@
1-
add_package http://garr.dl.sourceforge.net/project/elk/elk-2.3.16.tgz
1+
add_package http://garr.dl.sourceforge.net/project/elk/elk-2.3.22.tgz
22

33
pack_set -s $IS_MODULE
44

5+
pack_set --host-reject ntch --host-reject zeroth
6+
57
pack_set --install-query $(pack_get --install-prefix)/bin/elk
68

79
pack_set --module-requirement openmpi \
@@ -17,7 +19,7 @@ fi
1719

1820
tmp=
1921
if $(is_c intel) ; then
20-
tmp=" $MKL_LIB -mkl=cluster"
22+
tmp=" $MKL_LIB -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_lapack95_lp64 -lmkl_blas95_lp64 -mkl=parallel"
2123
fi
2224

2325
file=make.inc
@@ -40,17 +42,22 @@ tmp=
4042
# Check for Intel MKL or not
4143
if $(is_c intel) ; then
4244
pack_set --command "sed -i '1 a\
43-
LIB_LPK = $MKL_LIB -mkl=cluster\n\
45+
LIB_LPK = $tmp\n\
4446
' $file"
4547

4648
elif $(is_c gnu) ; then
47-
if [ $(pack_installed atlas) -eq 1 ] ; then
49+
50+
if [ $(pack_installed atlas) -eq 1 ]; then
4851
pack_set --module-requirement atlas
49-
tmp="-llapack_atlas -lf77blas -lcblas -latlas"
52+
tmp="-llapack -lf77blas -lcblas -latlas"
53+
elif [ $(pack_installed openblas) -eq 1 ]; then
54+
pack_set --module-requirement openblas
55+
tmp="-llapack -lopenblas"
5056
else
51-
pack_set --module-requirement blas --module-requirement lapack
57+
pack_set --module-requirement blas
5258
tmp="-llapack -lblas"
5359
fi
60+
5461
pack_set --command "sed -i '1 a\
5562
LIB_LPK = $(list --LDFLAGS --Wlrpath $(pack_get --module-paths-requirement)) $tmp\n\
5663
' $file"

‎applications/espresso.bash

Lines changed: 26 additions & 22 deletions
Original file line numberDiff line numberDiff line change
@@ -1,6 +1,9 @@
1-
for v in 5.0.3 ; do
2-
3-
if [ "$v" = "5.0.3" ]; then
1+
for v in 5.1 ; do
2+
libs="bindir libiotk liblapack libblas mods libs libenviron cp pw pp ph neb tddfpt pwcond ld1 upf xspectra gui acfdt"
3+
if [ "$v" = "5.1" ]; then
4+
tmp="-package espresso -version $v http://www.qe-forge.org/gf/download/frsrelease/151/581/espresso-5.1.tar.gz"
5+
libs="bindir libiotk liblapack libblas mods libs cp pw pp ph neb tddfpt pwcond ld1 upf xspectra acfdt"
6+
elif [ "$v" = "5.0.3" ]; then
47
tmp="-package espresso -version $v http://qe-forge.org/gf/download/frsrelease/116/403/espresso-5.0.2.tar.gz"
58
elif [ "$v" = "5.0.99" ]; then
69
tmp=http://www.qe-forge.org/gf/download/frsrelease/151/519/espresso-5.0.99.tar.gz
@@ -14,7 +17,7 @@ for v in 5.0.3 ; do
1417

1518
pack_set --install-query $(pack_get --install-prefix)/bin/pw.x
1619

17-
# pack_set --host-reject ntch
20+
pack_set --host-reject ntch --host-reject zeroth
1821

1922
pack_set --module-opt "--lua-family espresso"
2023

@@ -30,32 +33,33 @@ for v in 5.0.3 ; do
3033

3134
# Check for Intel MKL or not
3235
tmp_lib="FFT_LIBS='$(list --LDFLAGS --Wlrpath fftw-3) -lfftw3'"
36+
# BLACS is always empty (fully encompassed in scalapack)
37+
tmp_lib="$tmp_lib BLACS_LIBS="
3338
if $(is_c intel) ; then
3439
tmp="-L$MKL_PATH/lib/intel64 -Wl,-rpath=$MKL_PATH/lib/intel64"
3540
tmp=${tmp//\/\//}
36-
tmp_lib="$tmp_lib BLAS_LIBS='$tmp -mkl=cluster -lmkl_blas95_lp64'"
37-
tmp_lib="$tmp_lib BLACS_LIBS='$tmp -mkl=cluster -lmkl_blacs_openmpi_lp64'"
41+
tmp_lib="$tmp_lib BLAS_LIBS='$tmp -lmkl_blas95_lp64 -mkl=parallel'"
3842
# Newer versions does not rely on separation of BLACS and ScaLAPACK
39-
tmp_lib="$tmp_lib SCALAPACK_LIBS='$tmp -mkl=cluster -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64'"
40-
tmp_lib="$tmp_lib LAPACK_LIBS='$tmp -mkl=cluster -lmkl_lapack95_lp64'"
43+
tmp_lib="$tmp_lib SCALAPACK_LIBS='$tmp -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64'"
44+
tmp_lib="$tmp_lib LAPACK_LIBS='$tmp -lmkl_lapack95_lp64'"
4145

4246
else
43-
if [ $(pack_installed atlas) -eq 1 ] ; then
44-
pack_set --module-requirement atlas \
45-
--module-requirement scalapack
47+
48+
if [ $(pack_installed atlas) -eq 1 ]; then
49+
pack_set --module-requirement atlas
4650
tmp_lib="$tmp_lib BLAS_LIBS='$(list --LDFLAGS --Wlrpath atlas) -lf77blas -lcblas -latlas'"
47-
tmp_lib="$tmp_lib BLACS_LIBS='$(list --LDFLAGS --Wlrpath scalapack) -lscalapack'"
48-
# Scalapack is already linked with BLACS...
49-
tmp_lib="$tmp_lib SCALAPACK_LIBS='$(list --LDFLAGS --Wlrpath scalapack) -lscalapack'"
50-
tmp_lib="$tmp_lib LAPACK_LIBS='$(list --LDFLAGS --Wlrpath atlas) -llapack_atlas'"
51+
tmp_lib="$tmp_lib SCALAPACK_LIBS='$(list --LDFLAGS --Wlrpath atlas) -lscalapack'"
52+
tmp_lib="$tmp_lib LAPACK_LIBS='$(list --LDFLAGS --Wlrpath atlas) -llapack'"
53+
elif [ $(pack_installed openblas) -eq 1 ]; then
54+
pack_set --module-requirement openblas
55+
tmp_lib="$tmp_lib BLAS_LIBS='$(list --LDFLAGS --Wlrpath openblas) -lopenblas'"
56+
tmp_lib="$tmp_lib SCALAPACK_LIBS='$(list --LDFLAGS --Wlrpath openblas) -lscalapack'"
57+
tmp_lib="$tmp_lib LAPACK_LIBS='$(list --LDFLAGS --Wlrpath openblas) -llapack'"
5158
else
52-
pack_set --module-requirement blas --module-requirement lapack \
53-
--module-requirement scalapack
59+
pack_set --module-requirement blas
5460
tmp_lib="$tmp_lib BLAS_LIBS='$(list --LDFLAGS --Wlrpath blas) -lblas'"
55-
tmp_lib="$tmp_lib BLACS_LIBS='$(list --LDFLAGS --Wlrpath scalapack) -lscalapack'"
56-
# Scalapack is already linked with BLACS...
57-
tmp_lib="$tmp_lib SCALAPACK_LIBS='$(list --LDFLAGS --Wlrpath scalapack) -lscalapack'"
58-
tmp_lib="$tmp_lib LAPACK_LIBS='$(list --LDFLAGS --Wlrpath lapack) -llapack'"
61+
tmp_lib="$tmp_lib SCALAPACK_LIBS='$(list --LDFLAGS --Wlrpath nblas) -lscalapack'"
62+
tmp_lib="$tmp_lib LAPACK_LIBS='$(list --LDFLAGS --Wlrpath blas) -llapack'"
5963
fi
6064

6165
fi
@@ -72,7 +76,7 @@ for v in 5.0.3 ; do
7276

7377
# Make commands
7478
for EXE in $libs ; do
75-
pack_set --command "make $(get_make_parallel) $EXE"
79+
pack_set --command "make $(get_make_parallel) $EXE"
7680
done
7781

7882
# Prepare installation directories...

‎applications/gdis.bash

Lines changed: 1 addition & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -1,6 +1,5 @@
11
# Gdis needs
2-
# libgtkglext1-dev for installation
3-
# libgtk2.0-dev
2+
# apt-get install libgtkglext1-dev libgtk2.0-dev
43

54
for v in 0.99 ; do
65
add_package --build generic \

‎applications/gnuplot.bash

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -1,5 +1,6 @@
11
# Install gnuplot, which is a simple library
2-
add_package http://downloads.sourceforge.net/project/gnuplot/gnuplot/4.6.4/gnuplot-4.6.4.tar.gz
2+
v=4.6.5
3+
add_package http://downloads.sourceforge.net/project/gnuplot/gnuplot/$v/gnuplot-$v.tar.gz
34

45
pack_set -s $IS_MODULE
56

@@ -13,8 +14,7 @@ pack_set --command "./configure" \
1314

1415
# Make commands
1516
pack_set --command "make $(get_make_parallel)"
16-
pack_set --command "make" \
17-
--command-flag "install"
17+
pack_set --command "make install"
1818

1919
pack_install
2020

‎applications/gromacs.bash

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -1,10 +1,10 @@
1-
add_package ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.5.tar.gz
1+
add_package ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.6.tar.gz
22

33
pack_set -s $IS_MODULE -s $BUILD_DIR -s $MAKE_PARALLEL
44

55
pack_set --module-opt "--lua-family gromacs"
66

7-
pack_set --host-reject ntch-l --host-reject zeroth
7+
pack_set --host-reject ntch --host-reject zerothi
88

99
pack_set --install-query $(pack_get --install-prefix)/bin/GMXRC
1010

0 commit comments

Comments
 (0)