abinit: Add version 9.6.1 and support fujitsu compiler and fujitsu-fftw. (#28474)
* abinit: Add version 9.6.1 and support fujitsu compiler and fujitsu-fftw. * fix conflicts +openmp. * Add openmp conflicts.
This commit is contained in:
Toyohisa Kameyama
GitHub
parent
b3f5f55f95
commit
b768fb85c6
@ -350,3 +350,37 @@ diff -uprN spack-src.org/src/98_main/abinit.F90 spack-src/src/98_main/abinit.F90
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codename='ABINIT'//repeat(' ',18)
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codename='ABINIT'//repeat(' ',18)
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call herald(codename,abinit_version,ab_out)
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call herald(codename,abinit_version,ab_out)
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call herald(codename,abinit_version,std_out)
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call herald(codename,abinit_version,std_out)
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diff -ru spack-src.org/config/specs/corelibs.conf spack-src/config/specs/corelibs.conf
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--- spack-src.org/config/specs/corelibs.conf 2021-10-14 11:14:26.000000000 +0900
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+++ spack-src/config/specs/corelibs.conf 2021-10-14 11:19:29.000000000 +0900
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@@ -242,7 +242,7 @@
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dependencies = gpu
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[68_rsprc]
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-dependencies = bigdft
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+dependencies = bigdft netcdf
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[69_wfdesc]
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abirules = no
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diff -ru spack-src.org/src/68_rsprc/Makefile.am spack-src/src/68_rsprc/Makefile.am
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--- spack-src.org/src/68_rsprc/Makefile.am 2021-10-14 11:15:36.000000000 +0900
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+++ spack-src/src/68_rsprc/Makefile.am 2021-10-14 11:20:13.000000000 +0900
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@@ -36,6 +36,7 @@
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@src_53_ffts_incs@ \
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@src_incs_incs@ \
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@lib_bigdft_incs@ \
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+ @lib_netcdf_incs@ \
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@fallbacks_incs@ \
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@abi_extra_incs@ \
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@fc_mod_incs@
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diff -u spack-src/src/68_rsprc/Makefile.in.org spack-src/src/68_rsprc/Makefile.am
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--- spack-src/src/68_rsprc/Makefile.in.org 2021-11-05 14:40:10.000000000 +0900
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+++ spack-src/src/68_rsprc/Makefile.in 2021-11-05 14:43:22.000000000 +0900
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@@ -845,6 +845,7 @@
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@src_53_ffts_incs@ \
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@src_incs_incs@ \
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@lib_bigdft_incs@ \
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+ @lib_netcdf_incs@ \
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@fallbacks_incs@ \
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@abi_extra_incs@ \
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@fc_mod_incs@
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569
var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.v9.patch
Normal file
569
var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.v9.patch
Normal file
@ -0,0 +1,569 @@
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diff --git a/configure b/configure
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--- a/configure 2021-04-30 18:25:20.000000000 +0900
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+++ b/configure 2021-10-14 16:05:13.000000000 +0900
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@@ -13019,6 +13019,30 @@
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# Do some sanity checking of the arguments
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+ cc_info_string=`${CC} --version 2>&1 | grep 'FCC'`
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+ abi_result=$cc_info_string
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+ if test "${abi_result}" = ""; then
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+ abi_result="no"
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+ cc_info_string=""
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+ abi_cc_vendor="unknown"
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+ abi_cc_version="unknown"
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+ else
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+
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+$as_echo "#define CC_FUJITSU 1" >>confdefs.h
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+
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+ abi_cc_vendor="fujitsu"
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+ abi_cc_version=`echo "${abi_result}" | sed -e 's/[^0-9]*\([0-9]\)/\1/' -e 's/ .*$//'`
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+ if test "${abi_cc_version}" = "${abi_result}"; then
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+ abi_cc_version="unknown"
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+ fi
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+ abi_result="yes"
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+ fi
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+
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+ fi
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+ if test "${abi_cc_vendor}" = "unknown"; then
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+
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+ # Do some sanity checking of the arguments
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+
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cc_info_string=`${CC} --version 2>/dev/null | head -n 1`
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abi_result=`echo "${cc_info_string}" | grep '[Cc]lang'`
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if test "${abi_result}" = ""; then
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@@ -13891,6 +13915,30 @@
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# Do some sanity checking of the arguments
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+ cxx_info_string=`${CXX} --version 2>&1|grep 'FCC'`
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+ abi_result=$cxx_info_string
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+ if test "${abi_result}" = ""; then
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+ abi_result="no"
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+ cxx_info_string=""
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+ abi_cxx_vendor="unknown"
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+ abi_cxx_version="unknown"
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+ else
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+
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+$as_echo "#define CXX_FUJITSU 1" >>confdefs.h
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+
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+ abi_cxx_vendor="fujitsu"
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+ abi_cxx_version=`echo "${abi_result}" | sed -e 's/[^0-9]*\([0-9]\)/\1/' -e 's/ .*$//'`
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+ if test "${abi_cxx_version}" = "${abi_result}"; then
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+ abi_cxx_version="unknown"
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+ fi
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+ abi_result="yes"
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+ fi
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+
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+ fi
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+ if test "${abi_cxx_vendor}" = "unknown"; then
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+
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+ # Do some sanity checking of the arguments
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+
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cxx_info_string=`${CXX} --version 2>/dev/null | head -n 1`
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abi_result=`echo "${cxx_info_string}" | grep '[Cc]lang'`
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if test "${abi_result}" = ""; then
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@@ -14697,6 +14745,32 @@
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fi
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echo "${fc_info_string}" >>"${tmp_fc_info_file}"
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+ if test "${abi_fc_vendor}" = "unknown"; then
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+
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+ # Do some sanity checking of the arguments
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+
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+ fc_info_string=`${FC} --version 2>&1 | head -n 1 `
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+ abi_result=`echo "${fc_info_string}" | grep 'FRT'`
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+ if test "${abi_result}" = ""; then
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+ abi_result="no"
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+ fc_info_string=""
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+ abi_fc_vendor="unknown"
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+ abi_fc_version="unknown"
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+ else
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+
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+$as_echo "#define FC_FUJITSU 1" >>confdefs.h
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+
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+ abi_fc_vendor="fujitsu"
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+ abi_fc_version=`echo "${abi_result}" | sed -e 's/[^0-9]*\([0-9]\)/\1/' -e 's/ .*$//'`
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+ if test "${abi_fc_version}" = "${abi_result}"; then
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+ abi_fc_version="unknown"
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+ fi
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+ abi_result="yes"
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+ fi
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+
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+ fi
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+ echo "${fc_info_string}" >>"${tmp_fc_info_file}"
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+
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if test "${abi_fc_vendor}" = "unknown"; then
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# Do some sanity checking of the arguments
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@@ -15049,6 +15123,7 @@
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# gfortran 4.3 outputs lines setting COLLECT_GCC_OPTIONS, COMPILER_PATH,
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# LIBRARY_PATH; skip all such settings.
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ac_fc_v_output=`eval $ac_link 5>&1 2>&1 |
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+ sed -r "s/(\-L)(\/[^ ]+)+(\/bin\/\.\.\/lib64\/nofjobj)//g" |
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sed '/^Driving:/d; /^Configured with:/d;
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'"/^[_$as_cr_Letters][_$as_cr_alnum]*=/d"`
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$as_echo "$ac_fc_v_output" >&5
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@@ -15157,6 +15232,7 @@
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# gfortran 4.3 outputs lines setting COLLECT_GCC_OPTIONS, COMPILER_PATH,
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# LIBRARY_PATH; skip all such settings.
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ac_fc_v_output=`eval $ac_link 5>&1 2>&1 |
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+ sed -r "s/(\-L)(\/[^ ]+)+(\/bin\/\.\.\/lib64\/nofjobj)//g" |
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sed '/^Driving:/d; /^Configured with:/d;
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'"/^[_$as_cr_Letters][_$as_cr_alnum]*=/d"`
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$as_echo "$ac_fc_v_output" >&5
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@@ -15982,6 +16058,13 @@
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openmp='-qopenmp'
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CFLAGS_PIC='-fPIC'
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;;
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+ fujitsu)
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+ abi_cc_vendor_hnt="fujitsu"
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+ abi_cc_version_hnt="default"
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+ abi_sys_spec_hnt="default"
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+ CFLAGS_PIC='-fPIC'
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+ CFLAGS_HINTS='-fopenmp'
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+ ;;
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llvm)
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abi_cc_vendor_hnt="llvm"
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abi_cc_version_hnt="default"
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@@ -16050,6 +16133,12 @@
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CXX_LDFLAGS_HINTS='-static-libgcc -static-intel'
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CXXFLAGS_PIC='-fPIC'
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;;
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+ fujitsu)
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+ abi_cxx_vendor_hnt="fujitsu"
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+ abi_cxx_version_hnt="default"
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+ abi_sys_spec_hnt="default"
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+ CXXFLAGS_PIC='-fPIC'
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+ ;;
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llvm)
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abi_cxx_vendor_hnt="llvm"
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abi_cxx_version_hnt="default"
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@@ -16222,6 +16311,27 @@
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FCFLAGS_HINTS='-Mextend'
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FC_LDFLAGS_HINTS=''
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;;
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+ fujitsu)
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+ abi_fc_vendor_hnt="fujitsu"
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+ abi_sys_spec_hnt="default"
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+ FCFLAGS_FIXEDFORM='-Fixed -X7'
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+ FCFLAGS_FREEFORM='-Free -X9'
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+ FCFLAGS_MODDIR='-M ../mods'
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+ FCFLAGS_PIC='-KPIC'
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+ FC_LDFLAGS_HINTS=''
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+ case "${abi_fc_version}" in
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+ 4.*)
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+ abi_fc_version_hnt="4.x"
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+ FCFLAGS_OPENMP='-Kopenmp'
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+ FCFLAGS_HINTS=''
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+ ;;
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+ *)
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+ abi_fc_version_hnt="default"
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+ FCFLAGS_HINTS='-Am -Ee -Ep'
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+ FCFLAGS_OPENMP='--openmp'
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+ ;;
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+ esac
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+ ;;
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esac # [case: abi_fc_vendor, indent: 0, item: True]
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{ $as_echo "$as_me:${as_lineno-$LINENO}: result: ${abi_fc_vendor_hnt}/${abi_fc_version_hnt}/${abi_sys_spec_hnt}" >&5
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@@ -16878,6 +16988,25 @@
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;;
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esac # [case: abi_optim_flavor, indent: 2, item: True]
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;;
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+ fujitsu)
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+ abi_cc_vendor_opt="fujitsu"
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+ abi_cc_version_opt="default"
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+ abi_cpu_spec_opt="default"
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|
+ case "${abi_optim_flavor}" in
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|
+ safe)
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|
+ abi_optim_flavor_opt="safe"
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|
+ CFLAGS_OPTIM="-O2"
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|
+ ;;
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|
+ standard)
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|
+ abi_optim_flavor_opt="standard"
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|
+ CFLAGS_OPTIM="-O2"
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|
+ ;;
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|
+ aggressive)
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|
+ abi_optim_flavor_opt="aggressive"
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|
+ CFLAGS_OPTIM="-Kfast"
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|
+ ;;
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|
+ esac # [case: abi_optim_flavor, indent: 2, item: True]
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|
+ ;;
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|
llvm)
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|
abi_cc_vendor_opt="llvm"
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|
abi_cc_version_opt="default"
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|
@@ -17031,6 +17160,25 @@
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|
;;
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|
esac # [case: abi_optim_flavor, indent: 2, item: True]
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|
;;
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|
+ fujitsu)
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|
+ abi_cxx_vendor_opt="fujitsu"
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|
+ abi_cxx_version_opt="default"
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|
+ abi_cpu_spec_opt="default"
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|
+ case "${abi_optim_flavor}" in
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|
+ safe)
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|
+ abi_optim_flavor_opt="safe"
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|
+ CXXFLAGS_OPTIM="-O2"
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|
+ ;;
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|
+ standard)
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|
+ abi_optim_flavor_opt="standard"
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|
+ CXXFLAGS_OPTIM="-O2"
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|
+ ;;
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|
+ aggressive)
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|
+ abi_optim_flavor_opt="aggressive"
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|
+ CXXFLAGS_OPTIM="-Kfast"
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|
+ ;;
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|
+ esac # [case: abi_optim_flavor, indent: 2, item: True]
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|
+ ;;
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|
llvm)
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|
abi_cxx_vendor_opt="llvm"
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|
abi_cxx_version_opt="default"
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|
@@ -17302,6 +17450,46 @@
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|
;;
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|
esac # [case: abi_optim_flavor, indent: 2, item: True]
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|
;;
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|
+ fujitsu)
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|
+ abi_fc_vendor_opt="fujitsu"
|
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|
+ abi_cpu_spec_opt="default"
|
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|
+ case "${abi_fc_version}" in
|
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|
+ 4.*)
|
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|
+ abi_fc_version_opt="4.X"
|
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|
+ case "${abi_optim_flavor}" in
|
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|
+ safe)
|
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|
+ abi_optim_flavor_opt="safe"
|
||||||
|
+ FCFLAGS_OPTIM="-O2 -Koptmsg=2 -Nlst=t"
|
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|
+ ;;
|
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|
+ standard)
|
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|
+ abi_optim_flavor_opt="standard"
|
||||||
|
+ FCFLAGS_OPTIM="-O2 -Koptmsg=2 -Nlst=t"
|
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|
+ ;;
|
||||||
|
+ aggressive)
|
||||||
|
+ abi_optim_flavor_opt="aggressive"
|
||||||
|
+ FCFLAGS_OPTIM="-Kfast -Koptmsg=2 -Nlst=t"
|
||||||
|
+ ;;
|
||||||
|
+ esac
|
||||||
|
+ ;;
|
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|
+ *)
|
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|
+ abi_fc_version_opt="default"
|
||||||
|
+ case "${abi_optim_flavor}" in
|
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|
+ safe)
|
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|
+ abi_optim_flavor_opt="safe"
|
||||||
|
+ FCFLAGS_OPTIM="-Of -X9 -Ps -Wv,-md"
|
||||||
|
+ ;;
|
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|
+ standard)
|
||||||
|
+ abi_optim_flavor_opt="standard"
|
||||||
|
+ FCFLAGS_OPTIM="-Of -X9 -Ps -Wv,-md"
|
||||||
|
+ ;;
|
||||||
|
+ aggressive)
|
||||||
|
+ abi_optim_flavor_opt="aggressive"
|
||||||
|
+ FCFLAGS_OPTIM="-Of -X9 -Ps -Wv,-md"
|
||||||
|
+ ;;
|
||||||
|
+ esac
|
||||||
|
+ ;;
|
||||||
|
+ esac
|
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|
+ ;;
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|
esac # [case: abi_fc_vendor, indent: 0, item: True]
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|
|
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|
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: ${abi_fc_vendor_opt}/${abi_fc_version_opt}/${abi_cpu_spec_opt}" >&5
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|
index 3174381..ac7118f 100644
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|
diff --git a/shared/common/src/10_defs/defs_basis.F90 b/shared/common/src/10_defs/defs_basis.F90
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|
--- a/shared/common/src/10_defs/defs_basis.F90
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|
+++ b/shared/common/src/10_defs/defs_basis.F90
|
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|
@@ -80,7 +80,7 @@ module defs_basis
|
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|
! do not trim input strings and use character(len=500) :: msg
|
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|
|
||||||
|
integer, parameter :: fnlen=264 ! maximum length of file name variables
|
||||||
|
- integer, parameter :: strlen=2000000 ! maximum length of input string
|
||||||
|
+ integer, parameter :: strlen=65000 ! maximum length of input string
|
||||||
|
|
||||||
|
! The input file used to run the code, set by parsefile.
|
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|
! It will be added to the netcdf files in ntck_open_create
|
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|
diff --git a/shared/common/src/14_hidewrite/m_cppopts_dumper.F90 b/shared/common/src/14_hidewrite/m_cppopts_dumper.F90
|
||||||
|
index 9bf19f4..79d94a9 100644
|
||||||
|
--- a/shared/common/src/14_hidewrite/m_cppopts_dumper.F90
|
||||||
|
+++ b/shared/common/src/14_hidewrite/m_cppopts_dumper.F90
|
||||||
|
@@ -89,6 +88,16 @@ subroutine dump_cpp_options(my_unit)
|
||||||
|
msg = ""
|
||||||
|
end if
|
||||||
|
#endif
|
||||||
|
+#if defined CC_FUJITSU
|
||||||
|
+ write(tmp,"(1x,a25)") "CC_FUJITSU"
|
||||||
|
+ msg = trim(msg)//trim(tmp)
|
||||||
|
+ msg_index = msg_index + 1
|
||||||
|
+ if ( mod(msg_index,3) == 0 ) then
|
||||||
|
+ msg = trim(msg)//ch10
|
||||||
|
+ write(my_unit,'(a)') msg
|
||||||
|
+ msg = ""
|
||||||
|
+ end if
|
||||||
|
+#endif
|
||||||
|
#if defined CC_GNU
|
||||||
|
write(tmp,"(1x,a25)") "CC_GNU"
|
||||||
|
msg = trim(msg)//trim(tmp)
|
||||||
|
@@ -149,6 +158,16 @@ subroutine dump_cpp_options(my_unit)
|
||||||
|
msg = ""
|
||||||
|
end if
|
||||||
|
#endif
|
||||||
|
+#if defined CXX_FUJITSU
|
||||||
|
+ write(tmp,"(1x,a25)") "CXX_FUJITSU"
|
||||||
|
+ msg = trim(msg)//trim(tmp)
|
||||||
|
+ msg_index = msg_index + 1
|
||||||
|
+ if ( mod(msg_index,3) == 0 ) then
|
||||||
|
+ msg = trim(msg)//ch10
|
||||||
|
+ write(my_unit,'(a)') msg
|
||||||
|
+ msg = ""
|
||||||
|
+ end if
|
||||||
|
+#endif
|
||||||
|
#if defined CXX_GNU
|
||||||
|
write(tmp,"(1x,a25)") "CXX_GNU"
|
||||||
|
msg = trim(msg)//trim(tmp)
|
||||||
|
@@ -259,6 +278,16 @@ subroutine dump_cpp_options(my_unit)
|
||||||
|
msg = ""
|
||||||
|
end if
|
||||||
|
#endif
|
||||||
|
+#if defined FC_FUJITSU
|
||||||
|
+ write(tmp,"(1x,a25)") "FC_FUJITSU"
|
||||||
|
+ msg = trim(msg)//trim(tmp)
|
||||||
|
+ msg_index = msg_index + 1
|
||||||
|
+ if ( mod(msg_index,3) == 0 ) then
|
||||||
|
+ msg = trim(msg)//ch10
|
||||||
|
+ write(my_unit,'(a)') msg
|
||||||
|
+ msg = ""
|
||||||
|
+ end if
|
||||||
|
+#endif
|
||||||
|
#if defined FC_GNU
|
||||||
|
write(tmp,"(1x,a25)") "FC_GNU"
|
||||||
|
msg = trim(msg)//trim(tmp)
|
||||||
|
diff --git a/src/43_wvl_wrappers/m_wvl_denspot.F90 b/src/43_wvl_wrappers/m_wvl_denspot.F90
|
||||||
|
index 18f8785..e06ac4a 100644
|
||||||
|
--- a/src/43_wvl_wrappers/m_wvl_denspot.F90
|
||||||
|
+++ b/src/43_wvl_wrappers/m_wvl_denspot.F90
|
||||||
|
@@ -88,7 +88,7 @@ subroutine wvl_denspot_set(den,gth_params,ixc,natom,nsppol,rprimd,wvl,&
|
||||||
|
real(dp), intent(in) :: rprimd(3, 3)
|
||||||
|
real(dp), intent(in) :: wvl_frmult,wvl_crmult
|
||||||
|
real(dp), intent(inout) :: xred(3,natom)
|
||||||
|
- type(wvl_denspot_type), intent(out) :: den
|
||||||
|
+ type(wvl_denspot_type), intent(inout) :: den
|
||||||
|
type(wvl_internal_type),intent(in) :: wvl
|
||||||
|
type(pseudopotential_gth_type),intent(in)::gth_params
|
||||||
|
|
||||||
|
diff --git a/src/43_wvl_wrappers/m_wvl_wfs.F90 b/src/43_wvl_wrappers/m_wvl_wfs.F90
|
||||||
|
index 4643fff..a1307da 100644
|
||||||
|
--- a/src/43_wvl_wrappers/m_wvl_wfs.F90
|
||||||
|
+++ b/src/43_wvl_wrappers/m_wvl_wfs.F90
|
||||||
|
@@ -96,7 +96,7 @@ subroutine wvl_wfs_set(alphadiis, spinmagntarget, kpt, me, natom, nband, nkpt, n
|
||||||
|
integer, intent(in) :: natom, nkpt, nsppol, nspinor, nband, nwfshist,me,nproc
|
||||||
|
real(dp), intent(in) :: spinmagntarget, wvl_crmult, wvl_frmult, alphadiis
|
||||||
|
type(pseudopotential_type),intent(in) :: psps
|
||||||
|
- type(wvl_wf_type),intent(out) :: wfs
|
||||||
|
+ type(wvl_wf_type),intent(inout) :: wfs
|
||||||
|
type(wvl_internal_type), intent(in) :: wvl
|
||||||
|
!arrays
|
||||||
|
real(dp), intent(in) :: kpt(3,nkpt)
|
||||||
|
diff --git a/src/52_fft_mpi_noabirule/m_fftw3.F90 b/src/52_fft_mpi_noabirule/m_fftw3.F90
|
||||||
|
index bdeb0ce..8d4e0e3 100644
|
||||||
|
--- a/src/52_fft_mpi_noabirule/m_fftw3.F90
|
||||||
|
+++ b/src/52_fft_mpi_noabirule/m_fftw3.F90
|
||||||
|
@@ -4191,7 +4191,7 @@ subroutine fftw3_mpiback_wf(cplexwf,ndat,n1,n2,n3,nd1,nd2,nd3proc,&
|
||||||
|
integer,intent(in) :: cplexwf,ndat,n1,n2,n3,nd1,nd2,nd3proc
|
||||||
|
integer,intent(in) :: max1,max2,max3,m1,m2,m3,md1,md2proc,md3,comm_fft
|
||||||
|
real(dp),intent(in) :: zf(2,md1,md3,md2proc,ndat)
|
||||||
|
- real(dp),intent(out) :: zr(2,nd1,nd2,nd3proc,ndat)
|
||||||
|
+ real(dp),intent(inout) :: zr(2,nd1,nd2,nd3proc,ndat)
|
||||||
|
|
||||||
|
#ifdef HAVE_FFTW3
|
||||||
|
!Local variables-------------------------------
|
||||||
|
@@ -4548,7 +4548,7 @@ subroutine fftw3_mpiforw_wf(cplexwf,ndat,n1,n2,n3,nd1,nd2,nd3proc,&
|
||||||
|
integer,intent(in) :: max1,max2,max3,m1,m2,m3,md1,md2proc,md3,comm_fft
|
||||||
|
!arrays
|
||||||
|
real(dp),intent(inout) :: zr(2,nd1,nd2,nd3proc,ndat)
|
||||||
|
- real(dp),intent(out) :: zf(2,md1,md3,md2proc,ndat)
|
||||||
|
+ real(dp),intent(inout) :: zf(2,md1,md3,md2proc,ndat)
|
||||||
|
|
||||||
|
!Local variables-------------------------------
|
||||||
|
!scalars
|
||||||
|
@@ -4896,7 +4896,7 @@ subroutine fftw3_mpiback(cplex,ndat,n1,n2,n3,nd1,nd2,nd3,nd1eff,nd2proc,nd3proc,
|
||||||
|
! real space input
|
||||||
|
integer,intent(in) :: cplex,ndat,n1,n2,n3,nd1,nd2,nd3,nd1eff,nd2proc,nd3proc,option,comm_fft
|
||||||
|
real(dp),intent(in) :: zf(2,nd1,nd3,nd2proc,ndat)
|
||||||
|
- real(dp),intent(out) :: zr(2,nd1eff,nd2,nd3proc,ndat)
|
||||||
|
+ real(dp),intent(inout) :: zr(2,nd1eff,nd2,nd3proc,ndat)
|
||||||
|
|
||||||
|
!Local variables-------------------------------
|
||||||
|
!scalaras
|
||||||
|
@@ -5197,7 +5197,7 @@ subroutine fftw3_mpiforw(cplex,ndat,n1,n2,n3,nd1,nd2,nd3,nd1eff,nd2proc,nd3proc,
|
||||||
|
integer,intent(in) :: ndat,n1,n2,n3,nd1,nd2,nd3,nd1eff,nd2proc,nd3proc,option
|
||||||
|
!arrays
|
||||||
|
real(dp),intent(in) :: zr(2,nd1eff,nd2,nd3proc,ndat)
|
||||||
|
- real(dp),intent(out) :: zf(2,nd1,nd3,nd2proc,ndat)
|
||||||
|
+ real(dp),intent(inout) :: zf(2,nd1,nd3,nd2proc,ndat)
|
||||||
|
|
||||||
|
!Local variables-------------------------------
|
||||||
|
!scalars
|
||||||
|
@@ -6379,7 +6379,7 @@ subroutine fftw3_mpiback_manywf(cplexwf,ndat,n1,n2,n3,nd1,nd2,nd3proc,&
|
||||||
|
integer,intent(in) :: cplexwf,ndat,n1,n2,n3,nd1,nd2,nd3proc
|
||||||
|
integer,intent(in) :: max1,max2,max3,m1,m2,m3,md1,md2proc,md3,comm_fft
|
||||||
|
real(dp),intent(in) :: zf(2,md1,md3,md2proc,ndat)
|
||||||
|
- real(dp),intent(out) :: zr(2,nd1,nd2,nd3proc,ndat)
|
||||||
|
+ real(dp),intent(inout) :: zr(2,nd1,nd2,nd3proc,ndat)
|
||||||
|
|
||||||
|
#ifdef HAVE_FFTW3
|
||||||
|
!Local variables-------------------------------
|
||||||
|
@@ -6733,7 +6733,7 @@ subroutine fftw3_mpiforw_manywf(cplexwf,ndat,n1,n2,n3,nd1,nd2,nd3proc,&
|
||||||
|
integer,intent(in) :: max1,max2,max3,m1,m2,m3,md1,md2proc,md3,comm_fft
|
||||||
|
!arrays
|
||||||
|
real(dp),intent(inout) :: zr(2,nd1,nd2,nd3proc,ndat)
|
||||||
|
- real(dp),intent(out) :: zf(2,md1,md3,md2proc,ndat)
|
||||||
|
+ real(dp),intent(inout) :: zf(2,md1,md3,md2proc,ndat)
|
||||||
|
|
||||||
|
!Local variables-------------------------------
|
||||||
|
!scalars
|
||||||
|
diff --git a/src/62_poisson/m_psolver.F90 b/src/62_poisson/m_psolver.F90
|
||||||
|
index 1f4a20a..b4ba3cf 100644
|
||||||
|
--- a/src/62_poisson/m_psolver.F90
|
||||||
|
+++ b/src/62_poisson/m_psolver.F90
|
||||||
|
@@ -110,7 +110,7 @@ subroutine psolver_rhohxc(enhartr, enxc, envxc, icoulomb, ixc, &
|
||||||
|
integer,intent(in) :: usexcnhat,usepaw,xclevel
|
||||||
|
real(dp),intent(in) :: rprimd(3,3)
|
||||||
|
real(dp), intent(in) :: xc_denpos
|
||||||
|
- real(dp), intent(out) :: enxc, envxc, enhartr, vxcavg
|
||||||
|
+ real(dp), intent(inout) :: enxc, envxc, enhartr, vxcavg
|
||||||
|
type(mpi_type), intent(in) :: mpi_enreg
|
||||||
|
type(wvl_internal_type), intent(in) :: wvl
|
||||||
|
type(wvl_denspot_type), intent(inout) :: wvl_den
|
||||||
|
@@ -120,8 +120,8 @@ subroutine psolver_rhohxc(enhartr, enxc, envxc, icoulomb, ixc, &
|
||||||
|
real(dp),intent(in) :: xccc3d(n3xccc)
|
||||||
|
real(dp),intent(in) :: nhat(nfft,nspden*nhatdim)
|
||||||
|
real(dp),intent(inout) :: rhor(nfft, nspden)
|
||||||
|
- real(dp),intent(out) :: vhartr(nfft)
|
||||||
|
- real(dp),intent(out) :: vxc(nfft, nspden)
|
||||||
|
+ real(dp),intent(inout) :: vhartr(nfft)
|
||||||
|
+ real(dp),intent(inout) :: vxc(nfft, nspden)
|
||||||
|
|
||||||
|
!Local variables-------------------------------
|
||||||
|
#if defined HAVE_BIGDFT
|
||||||
|
@@ -562,12 +562,12 @@ subroutine psolver_hartree(enhartr, hgrid, icoulomb, me, mpi_comm, nfft, ngfft,
|
||||||
|
!Arguments ------------------------------------
|
||||||
|
!scalars
|
||||||
|
integer, intent(in) :: nfft, nspden, icoulomb, usewvl, mpi_comm, me, nproc, nscforder
|
||||||
|
- real(dp), intent(out) :: enhartr
|
||||||
|
+ real(dp), intent(inout) :: enhartr
|
||||||
|
!arrays
|
||||||
|
integer, intent(in) :: ngfft(3)
|
||||||
|
real(dp),intent(in) :: hgrid(3)
|
||||||
|
real(dp),intent(in) :: rhor(nfft,nspden)
|
||||||
|
- real(dp),intent(out) :: vhartr(nfft)
|
||||||
|
+ real(dp),intent(inout) :: vhartr(nfft)
|
||||||
|
|
||||||
|
!Local variables-------------------------------
|
||||||
|
#if defined HAVE_BIGDFT
|
||||||
|
diff --git a/src/62_wvl_wfs/m_wvl_psi.F90 b/src/62_wvl_wfs/m_wvl_psi.F90
|
||||||
|
index 7eb4b9c..bcb3b08 100644
|
||||||
|
--- a/src/62_wvl_wfs/m_wvl_psi.F90
|
||||||
|
+++ b/src/62_wvl_wfs/m_wvl_psi.F90
|
||||||
|
@@ -234,16 +234,16 @@ subroutine wvl_psitohpsi(alphamix,eexctX, eexcu, ehart, ekin_sum, epot_sum, epro
|
||||||
|
!scalars
|
||||||
|
integer, intent(in) :: me, nproc, itrp, iter, iscf, natom, nfft, nspden
|
||||||
|
real(dp), intent(in) :: alphamix
|
||||||
|
- real(dp), intent(out) :: rpnrm
|
||||||
|
+ real(dp), intent(inout) :: rpnrm
|
||||||
|
logical, intent(in) :: scf
|
||||||
|
logical, intent(in) :: wvlbigdft
|
||||||
|
type(wvl_data), intent(inout) :: wvl
|
||||||
|
real(dp), intent(inout) :: eexctX,eSIC_DC,ehart,eexcu,vexcu, ekin_sum, epot_sum, eproj_sum
|
||||||
|
- real(dp), dimension(6), intent(out) :: xcstr
|
||||||
|
+ real(dp), dimension(6), intent(inout) :: xcstr
|
||||||
|
real(dp), intent(inout) :: xcart(3, natom)
|
||||||
|
!arrays
|
||||||
|
- real(dp),intent(out), optional :: vxc(nfft,nspden)
|
||||||
|
- real(dp),intent(out), optional :: vtrial(nfft,nspden)
|
||||||
|
+ real(dp),intent(inout), optional :: vxc(nfft,nspden)
|
||||||
|
+ real(dp),intent(inout), optional :: vtrial(nfft,nspden)
|
||||||
|
|
||||||
|
!Local variables-------------------------------
|
||||||
|
!scalars
|
||||||
|
@@ -454,7 +454,7 @@ subroutine wvl_tail_corrections(dtset, energies, etotal, mpi_enreg, psps, wvl, x
|
||||||
|
|
||||||
|
!Arguments ------------------------------------
|
||||||
|
!scalars
|
||||||
|
- real(dp),intent(out) :: etotal
|
||||||
|
+ real(dp),intent(inout) :: etotal
|
||||||
|
type(MPI_type),intent(in) :: mpi_enreg
|
||||||
|
type(dataset_type),intent(in) :: dtset
|
||||||
|
type(energies_type),intent(inout) :: energies
|
||||||
|
diff --git a/src/67_common/m_mklocl_realspace.F90 b/src/67_common/m_mklocl_realspace.F90
|
||||||
|
index 423dd4d..ba43c6e 100644
|
||||||
|
--- a/src/67_common/m_mklocl_realspace.F90
|
||||||
|
+++ b/src/67_common/m_mklocl_realspace.F90
|
||||||
|
@@ -1622,7 +1622,7 @@ subroutine local_forces_wvl(iproc,natom,rxyz,hxh,hyh,hzh,n1,n2,n3,n3pi,i3s,n1i,n
|
||||||
|
!arrays
|
||||||
|
real(dp),intent(in) :: rxyz(3,natom)
|
||||||
|
real(dp),dimension(*),intent(in) :: rho,pot
|
||||||
|
- real(dp),intent(out) :: floc(3,natom)
|
||||||
|
+ real(dp),intent(inout) :: floc(3,natom)
|
||||||
|
|
||||||
|
!Local variables -------------------------
|
||||||
|
#if defined HAVE_BIGDFT
|
||||||
|
diff --git a/src/67_common/mkcore_wvl.F90 b/src/67_common/mkcore_wvl.F90
|
||||||
|
index fc58fbc..6960e64 100644
|
||||||
|
--- a/src/67_common/mkcore_wvl.F90
|
||||||
|
+++ b/src/67_common/mkcore_wvl.F90
|
||||||
|
@@ -127,7 +127,7 @@ subroutine mkcore_wvl(atindx1,corstr,grxc,natom,nattyp,nfft,nspden,ntypat,n1xccc
|
||||||
|
integer,intent(in) :: atindx1(natom),nattyp(ntypat)
|
||||||
|
real(dp),intent(in) :: rprimd(3,3),xccc1d(n1xccc,6,ntypat),xcccrc(ntypat),xred(3,natom)
|
||||||
|
real(dp),intent(in),target :: vxc(nfft,nspden)
|
||||||
|
- real(dp),intent(out) :: corstr(6),grxc(3,natom)
|
||||||
|
+ real(dp),intent(inout) :: corstr(6),grxc(3,natom)
|
||||||
|
real(dp),intent(inout) :: xccc3d(n3xccc)
|
||||||
|
type(pawrad_type),intent(in) :: pawrad(:)
|
||||||
|
type(pawtab_type),intent(in) :: pawtab(:)
|
||||||
|
@@ -568,8 +568,8 @@ subroutine mkcore_wvl_old(atindx1,corstr,dyfrx2,geocode,grxc,h,natom,&
|
||||||
|
real(dp),intent(in) :: psppar(0:4,0:6,ntypat),rprimd(3,3)
|
||||||
|
real(dp),intent(in)::xred(3,natom)
|
||||||
|
real(dp),intent(in)::vxc(nfft,nspden)
|
||||||
|
- real(dp),intent(out)::xccc3d(n3xccc)
|
||||||
|
- real(dp),intent(out) :: corstr(6),dyfrx2(3,3,natom),grxc(3,natom)
|
||||||
|
+ real(dp),intent(inout)::xccc3d(n3xccc)
|
||||||
|
+ real(dp),intent(inout) :: corstr(6),dyfrx2(3,3,natom),grxc(3,natom)
|
||||||
|
type(pawtab_type),intent(in) :: pawtab(ntypat)
|
||||||
|
type(pawrad_type),intent(in) :: pawrad(ntypat)
|
||||||
|
|
||||||
|
diff --git a/src/78_effpot/m_spmat_base.F90 b/src/78_effpot/m_spmat_base.F90
|
||||||
|
index be4e8b9..0590a33 100644
|
||||||
|
--- a/src/78_effpot/m_spmat_base.F90
|
||||||
|
+++ b/src/78_effpot/m_spmat_base.F90
|
||||||
|
@@ -113,7 +113,7 @@ contains
|
||||||
|
subroutine base_mat2d_t_mv(self, x, b)
|
||||||
|
class(base_mat2d_t), intent(in) :: self
|
||||||
|
real(dp), intent(in) :: x(self%ncol)
|
||||||
|
- real(dp), intent(out) :: b(self%nrow)
|
||||||
|
+ real(dp), intent(inout) :: b(self%nrow)
|
||||||
|
ABI_UNUSED_A(x)
|
||||||
|
ABI_UNUSED_A(b)
|
||||||
|
end subroutine base_mat2d_t_mv
|
||||||
|
diff --git a/src/78_effpot/m_spmat_csr.F90 b/src/78_effpot/m_spmat_csr.F90
|
||||||
|
index 389abd3..d5904e7 100644
|
||||||
|
--- a/src/78_effpot/m_spmat_csr.F90
|
||||||
|
+++ b/src/78_effpot/m_spmat_csr.F90
|
||||||
|
@@ -201,7 +201,7 @@ contains
|
||||||
|
subroutine CSR_mat_t_mv(self, x, b)
|
||||||
|
class(CSR_mat_t), intent(in):: self
|
||||||
|
real(dp), intent(in) :: x(self%ncol)
|
||||||
|
- real(dp), intent(out) :: b(self%nrow)
|
||||||
|
+ real(dp), intent(inout) :: b(self%nrow)
|
||||||
|
integer::irow, i1, i2, i
|
||||||
|
b(:)=0.0d0
|
||||||
|
!$OMP PARALLEL DO private(i, i1, i2)
|
||||||
|
diff --git a/src/78_effpot/m_spmat_dense.F90 b/src/78_effpot/m_spmat_dense.F90
|
||||||
|
index c861e47..a53b46f 100644
|
||||||
|
--- a/src/78_effpot/m_spmat_dense.F90
|
||||||
|
+++ b/src/78_effpot/m_spmat_dense.F90
|
||||||
|
@@ -114,7 +114,7 @@ contains
|
||||||
|
subroutine dense_mat_t_mv(self, x, b)
|
||||||
|
class(dense_mat_t), intent(in) :: self
|
||||||
|
real(dp), intent(in) :: x(self%ncol)
|
||||||
|
- real(dp), intent(out) :: b(self%nrow)
|
||||||
|
+ real(dp), intent(inout) :: b(self%nrow)
|
||||||
|
call dgemv("N", self%nrow, self%ncol, 1.0d0,self%mat , 2, x, 1, 0.0d0, b, 1)
|
||||||
|
end subroutine dense_mat_t_mv
|
||||||
|
|
||||||
@ -30,6 +30,7 @@ class Abinit(AutotoolsPackage):
|
|||||||
homepage = 'https://www.abinit.org/'
|
homepage = 'https://www.abinit.org/'
|
||||||
url = 'https://www.abinit.org/sites/default/files/packages/abinit-8.6.3.tar.gz'
|
url = 'https://www.abinit.org/sites/default/files/packages/abinit-8.6.3.tar.gz'
|
||||||
|
|
||||||
|
version('9.6.1', sha256='b6a12760fd728eb4aacca431ae12150609565bedbaa89763f219fcd869f79ac6')
|
||||||
version('9.4.2', sha256='d40886f5c8b138bb4aa1ca05da23388eb70a682790cfe5020ecce4db1b1a76bc')
|
version('9.4.2', sha256='d40886f5c8b138bb4aa1ca05da23388eb70a682790cfe5020ecce4db1b1a76bc')
|
||||||
version('8.10.3', sha256='ed626424b4472b93256622fbb9c7645fa3ffb693d4b444b07d488771ea7eaa75')
|
version('8.10.3', sha256='ed626424b4472b93256622fbb9c7645fa3ffb693d4b444b07d488771ea7eaa75')
|
||||||
version('8.10.2', sha256='4ee2e0329497bf16a9b2719fe0536cc50c5d5a07c65e18edaf15ba02251cbb73')
|
version('8.10.2', sha256='4ee2e0329497bf16a9b2719fe0536cc50c5d5a07c65e18edaf15ba02251cbb73')
|
||||||
@ -99,10 +100,11 @@ class Abinit(AutotoolsPackage):
|
|||||||
# need openmp threading for abinit+openmp
|
# need openmp threading for abinit+openmp
|
||||||
# TODO: The logic here can be reversed with the new concretizer. Instead of
|
# TODO: The logic here can be reversed with the new concretizer. Instead of
|
||||||
# using `conflicts`, `depends_on` could be used instead.
|
# using `conflicts`, `depends_on` could be used instead.
|
||||||
|
for fftw in ['amdfftw', 'cray-fftw', 'fujitsu-fftw', 'fftw']:
|
||||||
|
conflicts('+openmp', when='^{0}~openmp'.format(fftw),
|
||||||
|
msg='Need to request {0} +openmp'.format(fftw))
|
||||||
|
|
||||||
mkl_message = 'Need to set dependent variant to threads=openmp'
|
mkl_message = 'Need to set dependent variant to threads=openmp'
|
||||||
conflicts('+openmp',
|
|
||||||
when='^fftw~openmp',
|
|
||||||
msg='Need to request fftw +openmp')
|
|
||||||
conflicts('+openmp',
|
conflicts('+openmp',
|
||||||
when='^intel-mkl threads=none',
|
when='^intel-mkl threads=none',
|
||||||
msg=mkl_message)
|
msg=mkl_message)
|
||||||
@ -113,13 +115,22 @@ class Abinit(AutotoolsPackage):
|
|||||||
when='^intel-parallel-studio +mkl threads=none',
|
when='^intel-parallel-studio +mkl threads=none',
|
||||||
msg=mkl_message)
|
msg=mkl_message)
|
||||||
|
|
||||||
|
conflicts('+openmp',
|
||||||
|
when='^fujitsu-ssl2 ~parallel',
|
||||||
|
msg='Need to request fujitsu-ssl2 +parallel')
|
||||||
|
|
||||||
|
conflicts('~openmp',
|
||||||
|
when='^fujitsu-ssl2 +parallel',
|
||||||
|
msg='Need to request fujitsu-ssl2 ~parallel')
|
||||||
|
|
||||||
patch('rm_march_settings.patch', when='@:8')
|
patch('rm_march_settings.patch', when='@:8')
|
||||||
patch('rm_march_settings_v9.patch', when='@9:')
|
patch('rm_march_settings_v9.patch', when='@9:')
|
||||||
|
|
||||||
# Fix detection of Fujitsu compiler
|
# Fix detection of Fujitsu compiler
|
||||||
# Fix configure not to collect the option that causes an error
|
# Fix configure not to collect the option that causes an error
|
||||||
# Fix intent(out) and unnecessary rewind to avoid compile error
|
# Fix intent(out) and unnecessary rewind to avoid compile error
|
||||||
patch('fix_for_fujitsu.patch', when='%fj')
|
patch('fix_for_fujitsu.patch', when='@:8 %fj')
|
||||||
|
patch('fix_for_fujitsu.v9.patch', when='@9: %fj')
|
||||||
|
|
||||||
def configure_args(self):
|
def configure_args(self):
|
||||||
|
|
||||||
@ -129,6 +140,10 @@ def configure_args(self):
|
|||||||
options += self.with_or_without('libxml2')
|
options += self.with_or_without('libxml2')
|
||||||
|
|
||||||
oapp = options.append
|
oapp = options.append
|
||||||
|
if '@:8' in spec:
|
||||||
|
oapp('--enable-optim={0}'
|
||||||
|
.format(self.spec.variants['optimization-flavor'].value))
|
||||||
|
else:
|
||||||
oapp('--with-optim-flavor={0}'
|
oapp('--with-optim-flavor={0}'
|
||||||
.format(self.spec.variants['optimization-flavor'].value))
|
.format(self.spec.variants['optimization-flavor'].value))
|
||||||
|
|
||||||
@ -184,6 +199,8 @@ def configure_args(self):
|
|||||||
linalg_flavor = 'mkl'
|
linalg_flavor = 'mkl'
|
||||||
elif '@9:' in spec and '^openblas' in spec:
|
elif '@9:' in spec and '^openblas' in spec:
|
||||||
linalg_flavor = 'openblas'
|
linalg_flavor = 'openblas'
|
||||||
|
elif '@9:' in spec and '^fujitsu-ssl2' in spec:
|
||||||
|
linalg_flavor = 'openblas'
|
||||||
else:
|
else:
|
||||||
linalg_flavor = 'custom'
|
linalg_flavor = 'custom'
|
||||||
|
|
||||||
@ -201,7 +218,7 @@ def configure_args(self):
|
|||||||
|
|
||||||
if '^mkl' in spec:
|
if '^mkl' in spec:
|
||||||
fftflavor = 'dfti'
|
fftflavor = 'dfti'
|
||||||
elif '^fftw' in spec:
|
else:
|
||||||
if '+openmp' in spec:
|
if '+openmp' in spec:
|
||||||
fftflavor, fftlibs = 'fftw3-threads', '-lfftw3_omp -lfftw3 -lfftw3f'
|
fftflavor, fftlibs = 'fftw3-threads', '-lfftw3_omp -lfftw3 -lfftw3f'
|
||||||
else:
|
else:
|
||||||
@ -213,11 +230,11 @@ def configure_args(self):
|
|||||||
if '^mkl' in spec:
|
if '^mkl' in spec:
|
||||||
oapp('--with-fft-incs={0}'.format(spec['fftw-api'].headers.cpp_flags))
|
oapp('--with-fft-incs={0}'.format(spec['fftw-api'].headers.cpp_flags))
|
||||||
oapp('--with-fft-libs={0}'.format(spec['fftw-api'].libs.ld_flags))
|
oapp('--with-fft-libs={0}'.format(spec['fftw-api'].libs.ld_flags))
|
||||||
elif '^fftw' in spec:
|
else:
|
||||||
options.extend([
|
options.extend([
|
||||||
'--with-fft-incs={0}'.format(spec['fftw'].headers.cpp_flags),
|
'--with-fft-incs={0}'.format(spec['fftw-api'].headers.cpp_flags),
|
||||||
'--with-fft-libs=-L{0} {1}'.format(
|
'--with-fft-libs=-L{0} {1}'.format(
|
||||||
spec['fftw'].prefix.lib, fftlibs),
|
spec['fftw-api'].prefix.lib, fftlibs),
|
||||||
])
|
])
|
||||||
else:
|
else:
|
||||||
if '^mkl' in spec:
|
if '^mkl' in spec:
|
||||||
@ -225,11 +242,11 @@ def configure_args(self):
|
|||||||
'FFT_CPPFLAGS={0}'.format(spec['fftw-api'].headers.cpp_flags),
|
'FFT_CPPFLAGS={0}'.format(spec['fftw-api'].headers.cpp_flags),
|
||||||
'FFT_LIBs={0}'.format(spec['fftw-api'].libs.ld_flags),
|
'FFT_LIBs={0}'.format(spec['fftw-api'].libs.ld_flags),
|
||||||
])
|
])
|
||||||
elif '^fftw' in spec:
|
else:
|
||||||
options.extend([
|
options.extend([
|
||||||
'FFTW3_CPPFLAGS={0}'.format(spec['fftw'].headers.cpp_flags),
|
'FFTW3_CPPFLAGS={0}'.format(spec['fftw-api'].headers.cpp_flags),
|
||||||
'FFTW3_LIBS=-L{0} {1}'.format(
|
'FFTW3_LIBS=-L{0} {1}'.format(
|
||||||
spec['fftw'].prefix.lib, fftlibs),
|
spec['fftw-api'].prefix.lib, fftlibs),
|
||||||
])
|
])
|
||||||
|
|
||||||
# LibXC library
|
# LibXC library
|
||||||
@ -251,7 +268,9 @@ def configure_args(self):
|
|||||||
# Since version 8, Abinit started to use netcdf4 + hdf5 and we have
|
# Since version 8, Abinit started to use netcdf4 + hdf5 and we have
|
||||||
# to link with the high level HDF5 library
|
# to link with the high level HDF5 library
|
||||||
options.extend([
|
options.extend([
|
||||||
'--with-netcdf-incs={0}'.format(netcdff.headers.cpp_flags),
|
'--with-netcdf-incs={0}'.format(
|
||||||
|
netcdfc.headers.cpp_flags + ' ' +
|
||||||
|
netcdff.headers.cpp_flags),
|
||||||
'--with-netcdf-libs={0}'.format(
|
'--with-netcdf-libs={0}'.format(
|
||||||
netcdff.libs.ld_flags + ' ' + hdf5.libs.ld_flags
|
netcdff.libs.ld_flags + ' ' + hdf5.libs.ld_flags
|
||||||
),
|
),
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user