FPLO: add new package (#32580)
This commit is contained in:
Glenn Johnson
GitHub
parent
eaf3f7c17c
commit
123354e920
6 changed files with 373 additions and 0 deletions
61
var/spack/repos/builtin/packages/fplo/MMakefile.patch
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61
var/spack/repos/builtin/packages/fplo/MMakefile.patch
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@ -0,0 +1,61 @@
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--- a/FPLO22.00-62/install/MMakefile 2022-07-06 01:06:19.000000000 -0500
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+++ b/FPLO22.00-62/install/MMakefile 2022-08-28 16:23:30.921835477 -0500
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@@ -106,7 +106,7 @@
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# directories with source code to compile
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parentpath=../..
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-srcdir="COMMON ISO SLABIFY FEDIT CALC CIF OPTICS"
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+srcdir="COMMON SLABIFY ISO FEDIT CALC CIF OPTICS"
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doxinstall=0
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xsrcdir="XFPLO"
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moddir="MODULES"
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@@ -245,17 +245,15 @@
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###########################
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# mkl
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-echo "Please enter if you want to use the MKL eigenvalue solver (y/n) [default n]:" ; read YN
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-if [ "x$YN" = "xy" -o "x$YN" = "xY" ];then mkl=1; fi
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+#echo "Please enter if you want to use the MKL eigenvalue solver (y/n) [default n]:" ; read YN
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+#if [ "x$YN" = "xy" -o "x$YN" = "xY" ];then mkl=1; fi
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if [ $mkl = 1 ] ; then
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nmkl=$(echo "$MKLROOT" | sed -e "s/[\t\n ]*//g" | wc -c)
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if [ $nmkl -gt 1 ] ; then
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echo "I found an mkl path"
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else
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echo "I did not find the mkl path you will have to setup the \n\
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-linkage yourself (README) or restart and answer no."
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- echo "Press enter to continue:" ;read YN
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- mkl=1
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+linkage yourself (README)."
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fi
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else
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use_own_lapack=1
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@@ -346,27 +344,7 @@
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echo ""
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################################################################################
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echo " C-Compiler C++-Compiler F90-Compiler system specification"
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-echo "probing $CC $CXX $F90 $hostname"
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-if [ -f "$configdir/$CC-$F90-$hostname" ]
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-then
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- conffile="$configdir/$CC-$F90-$hostname"
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-else
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- echo "probing $CC $CXX $F90 $hostname"
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- if [ -f "$configdir/$CC-$F90-$sname-$os_rel" ]
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- then
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- conffile="$configdir/$CC-$F90-$sname-$os_rel"
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- else
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- echo "probing $CC $CXX $F90 $hostname"
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- if [ -f "$configdir/$CC-$F90-$sname" ]
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- then
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- conffile="$configdir/$CC-$F90-$sname"
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- else
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- echo "No configuration file for your settings are available!"
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- exit
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- fi
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- fi
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-fi
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-
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+conffile=$configdir/
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# make installdir
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12
var/spack/repos/builtin/packages/fplo/fedit_py.patch
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12
var/spack/repos/builtin/packages/fplo/fedit_py.patch
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@ -0,0 +1,12 @@
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--- a/FPLO22.00-62/PYTHON/fedit.py 2022-09-03 13:05:21.631163009 -0500
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+++ b/FPLO22.00-62/PYTHON/fedit.py 2022-09-03 13:06:37.636210691 -0500
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@@ -20,8 +20,8 @@
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Checkout the examples delivered with **fplo**.
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'''
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import sys,os
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-import pyfplo.fploio as fploio
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import pyfplo.common
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+import pyfplo.fploio as fploio
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version=pyfplo.common.Version()
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Version=pyfplo.common.Version
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11
var/spack/repos/builtin/packages/fplo/lapackconfig.patch
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11
var/spack/repos/builtin/packages/fplo/lapackconfig.patch
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@ -0,0 +1,11 @@
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--- a/FPLO22.00-62/PYTHON/setuphelper.py 2022-08-28 19:19:42.693913426 -0500
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+++ b/FPLO22.00-62/PYTHON/setuphelper.py 2022-08-28 19:20:54.902954741 -0500
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@@ -233,7 +233,7 @@
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self.ccompiler\
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=CompilerConfig.find(ccompilerconfigs,'gcc')
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- self.lapackconfig=LapackConfig.find(lapackconfigs,'our own copy')
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+ self.lapackconfig=LapackConfig.find(lapackconfigs,'mkl 64bit integer 32bit')
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if "--lapackgeneric" in sys.argv:
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sys.argv.remove("--lapackgeneric")
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96
var/spack/repos/builtin/packages/fplo/ncurses.patch
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96
var/spack/repos/builtin/packages/fplo/ncurses.patch
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@ -0,0 +1,96 @@
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diff -ur a/FPLO22.00-62/install/conf/gcc-gfortran-Linux-i386 b/FPLO22.00-62/install/conf/gcc-gfortran-Linux-i386
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--- a/FPLO22.00-62/install/conf/gcc-gfortran-Linux-i386 2022-07-03 08:48:02.000000000 -0500
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+++ b/FPLO22.00-62/install/conf/gcc-gfortran-Linux-i386 2022-08-28 14:02:03.303297840 -0500
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@@ -41,7 +41,7 @@
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#TODO: set here the curses system library
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# on Linux systems it must be -lncurses
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#
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-LIBS_CURSES=" -lncurses"
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+LIBS_CURSES=" -lncurses -ltinfo"
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diff -ur a/FPLO22.00-62/install/conf/gcc-gfortran-Linux-x86_64 b/FPLO22.00-62/install/conf/gcc-gfortran-Linux-x86_64
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--- a/FPLO22.00-62/install/conf/gcc-gfortran-Linux-x86_64 2022-07-03 08:48:24.000000000 -0500
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+++ b/FPLO22.00-62/install/conf/gcc-gfortran-Linux-x86_64 2022-08-28 14:02:14.381306024 -0500
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@@ -42,7 +42,7 @@
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#TODO: set here the curses system library
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# on Linux systems it must be -lncurses
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#
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-LIBS_CURSES=" -lncurses"
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+LIBS_CURSES=" -lncurses -ltinfo"
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diff -ur a/FPLO22.00-62/install/conf/gcc-ifort-Darwin-i386 b/FPLO22.00-62/install/conf/gcc-ifort-Darwin-i386
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--- a/FPLO22.00-62/install/conf/gcc-ifort-Darwin-i386 2021-01-19 04:09:45.000000000 -0600
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+++ b/FPLO22.00-62/install/conf/gcc-ifort-Darwin-i386 2022-08-28 14:02:25.597314302 -0500
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@@ -47,7 +47,7 @@
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#TODO: set here the curses system library
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# on Linux systems it must be -lncurses
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#
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-LIBS_CURSES=" -lncurses"
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+LIBS_CURSES=" -lncurses -ltinfo"
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diff -ur a/FPLO22.00-62/install/conf/gcc-ifort-Linux-i386 b/FPLO22.00-62/install/conf/gcc-ifort-Linux-i386
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--- a/FPLO22.00-62/install/conf/gcc-ifort-Linux-i386 2021-01-19 04:09:50.000000000 -0600
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+++ b/FPLO22.00-62/install/conf/gcc-ifort-Linux-i386 2022-08-28 14:02:37.508323085 -0500
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@@ -47,7 +47,7 @@
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#TODO: set here the curses system library
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# on Linux systems it must be -lncurses
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#
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-LIBS_CURSES=" -lncurses"
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+LIBS_CURSES=" -lncurses -ltinfo"
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diff -ur a/FPLO22.00-62/install/conf/gcc-ifort-Linux-ia64 b/FPLO22.00-62/install/conf/gcc-ifort-Linux-ia64
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--- a/FPLO22.00-62/install/conf/gcc-ifort-Linux-ia64 2021-01-19 04:09:55.000000000 -0600
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+++ b/FPLO22.00-62/install/conf/gcc-ifort-Linux-ia64 2022-08-28 14:02:53.211334647 -0500
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@@ -32,7 +32,7 @@
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#TODO: set here the curses system library
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# on Linux systems it must be -lncurses
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#
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-LIBS_CURSES=" -lncurses"
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+LIBS_CURSES=" -lncurses -ltinfo"
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diff -ur a/FPLO22.00-62/install/conf/gcc-ifort-Linux-x86_64 b/FPLO22.00-62/install/conf/gcc-ifort-Linux-x86_64
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--- a/FPLO22.00-62/install/conf/gcc-ifort-Linux-x86_64 2022-05-15 01:53:01.000000000 -0500
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+++ b/FPLO22.00-62/install/conf/gcc-ifort-Linux-x86_64 2022-08-28 14:03:11.580348155 -0500
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@@ -49,7 +49,7 @@
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#TODO: set here the curses system library
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# on Linux systems it must be -lncurses
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#
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-LIBS_CURSES=" -lncurses"
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+LIBS_CURSES=" -lncurses -ltinfo"
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diff -ur a/FPLO22.00-62/install/conf/icc-ifort-Darwin-i386 b/FPLO22.00-62/install/conf/icc-ifort-Darwin-i386
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--- a/FPLO22.00-62/install/conf/icc-ifort-Darwin-i386 2021-01-19 04:10:07.000000000 -0600
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+++ b/FPLO22.00-62/install/conf/icc-ifort-Darwin-i386 2022-08-28 14:03:21.741355617 -0500
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@@ -47,7 +47,7 @@
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#TODO: set here the curses system library
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# on Linux systems it must be -lncurses
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#
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-LIBS_CURSES=" -lncurses"
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+LIBS_CURSES=" -lncurses -ltinfo"
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diff -ur a/FPLO22.00-62/install/conf/icc-ifort-Darwin-x86_64 b/FPLO22.00-62/install/conf/icc-ifort-Darwin-x86_64
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--- a/FPLO22.00-62/install/conf/icc-ifort-Darwin-x86_64 2021-01-19 04:10:11.000000000 -0600
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+++ b/FPLO22.00-62/install/conf/icc-ifort-Darwin-x86_64 2022-08-28 14:03:31.829363021 -0500
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@@ -49,7 +49,7 @@
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#TODO: set here the curses system library
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# on Linux systems it must be -lncurses
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#
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-LIBS_CURSES=" -lncurses"
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+LIBS_CURSES=" -lncurses -ltinfo"
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159
var/spack/repos/builtin/packages/fplo/package.py
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159
var/spack/repos/builtin/packages/fplo/package.py
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@ -0,0 +1,159 @@
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# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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import glob
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import os
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import platform
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from spack.package import *
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class Fplo(MakefilePackage):
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"""The FPLO(R) package is a full-potential local-orbital code to solve the
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Kohn-Sham equations on a regular lattice or with free boundary conditions
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(finite systems). Relativistic effects are treated either in a
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scalar-relativistic or a full 4-component formalism. Available
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functionals are LSDA, GGA (PBE 96) and LSDA/GGA+U. Orbital polarization
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correction can be applied."""
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homepage = "https://www.fplo.de/"
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url = "file://{0}/FPLO22.00-62.tar.gz".format(os.getcwd())
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manual_download = True
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maintainers = ["glennpj"]
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version("22.00-62", sha256="0d1d4e9c1e8e41900901e26c3cd08ee39dcfdeb3f2c4c8862055eaf704b6d69e")
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# TODO: Try to get LAPACK to work with something other than MKL. The build
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# fails even with the fallback/builtin lapack.
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# This patch replaces the default builtin lapack with MKL, as MKL is the
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# only functioning LAPACK implementation.
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patch("lapackconfig.patch")
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# This patch does 3 things: (1) Change the order of the src directories so
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# the object dependencies are correct; (2) removes interactivity; and (3)
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# explicitly sets the configuration.
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patch("MMakefile.patch")
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# Add '-ltinfo' for linking.
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patch("ncurses.patch")
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# Set the names for QT and PYTHON.
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patch("qt-make.patch")
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# Sets the correct python module import order.
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patch("fedit_py.patch")
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depends_on("mkl")
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depends_on("ncurses")
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depends_on("perl", type="run")
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depends_on("qt@5+opengl")
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extends("python")
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depends_on("py-numpy")
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conflicts("%gcc@12:")
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@property
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def build_directory(self):
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return join_path(self.stage.source_path, "FPLO{0}".format(self.version))
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def edit(self, spec, prefix):
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# Need to set this to 'gcc' even if using the intel compiler as all of
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# the configuration files are named with 'gcc'.
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if platform.system() == "Linux":
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fplo_cc = "gcc"
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else:
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fplo_cc = os.path.basename(self.compiler.cc)
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fplo_fc = os.path.basename(self.compiler.fc)
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conffile = "{0}-{1}-{2}-{3}".format(
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fplo_cc, fplo_fc, platform.system(), platform.machine()
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)
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mmakefile = FileFilter(join_path(self.build_directory, "install", "MMakefile"))
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mmakefile.filter(r"(^conffile=\$configdir/)$", r"\1{0}".format(conffile))
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mmakefile.filter(r"(^mkl=).*", r"\11")
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# use spack compiler
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files = glob.glob(join_path(self.build_directory, "install", "conf", "*"))
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filter_file(r"^\s*CC\s*=.*", "CC=" + spack_cc, *files)
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filter_file(r"^\s*CXX\s*=.*", "CXX=" + spack_cxx, *files)
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filter_file(r"^\s*F90\s*=.*", "F90=" + spack_fc, *files)
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# patch for 64 bit integers
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if "^mkl+ilp64" in spec:
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setuphelper = FileFilter(join_path(self.build_directory, "PYTHON", "setuphelper.py"))
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setuphelper.filter("mkl 64bit integer 32bit", "mkl 64bit integer 64bit")
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# setup python build
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python_makefile = FileFilter(join_path(self.build_directory, "PYTHON", "Makefile"))
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python_makefile.filter(r"(build_ext\s* --inplace)\s*--interactive(\s*.*)", r"\1\2")
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def build(self, spec, prefix):
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mmakefile = Executable(join_path(self.build_directory, "install", "MMakefile"))
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mmakefile_args = [
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"-f90",
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spack_fc,
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"-cc",
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spack_cc,
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"-c+",
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spack_cxx,
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]
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with working_dir(self.build_directory):
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# copy contents of bin
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copy_tree("bin", join_path(self.stage.source_path, "bin"))
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# configure the build
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with working_dir("install"):
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mmakefile(*mmakefile_args)
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# build main
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make()
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make("install")
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# build XFBP
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with working_dir(join_path("XFBP_rel", "XFBP")):
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make()
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make("install")
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# build XFPLO
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with working_dir(join_path("XFPLO_rel", "XFPLO")):
|
||||||
|
make()
|
||||||
|
make("install")
|
||||||
|
|
||||||
|
# build python
|
||||||
|
with working_dir("PYTHON"):
|
||||||
|
if "^python@:2" in self.spec:
|
||||||
|
make()
|
||||||
|
else:
|
||||||
|
make("python3")
|
||||||
|
|
||||||
|
def install(self, spec, prefix):
|
||||||
|
with working_dir(self.stage.source_path):
|
||||||
|
install_tree("bin", prefix.bin)
|
||||||
|
|
||||||
|
with working_dir(self.build_directory):
|
||||||
|
install_tree("DOC", join_path(prefix.share, "DOC"))
|
||||||
|
with working_dir("PYTHON"):
|
||||||
|
install_tree("pyfplo", join_path(python_platlib, "pyfplo"))
|
||||||
|
|
||||||
|
@run_after("install")
|
||||||
|
def perl_interpreter(self):
|
||||||
|
with working_dir(self.prefix.bin):
|
||||||
|
pattern = "^#!.*/usr/bin/perl"
|
||||||
|
repl = "#!{0}".format(self.spec["perl"].command.path)
|
||||||
|
files = [
|
||||||
|
"fconv2",
|
||||||
|
"fconvdens2",
|
||||||
|
"fdowngrad.pl",
|
||||||
|
"fout2in",
|
||||||
|
"grBhfat",
|
||||||
|
"grpop",
|
||||||
|
]
|
||||||
|
for file in files:
|
||||||
|
filter_file(pattern, repl, *files, backup=False)
|
||||||
34
var/spack/repos/builtin/packages/fplo/qt-make.patch
Normal file
34
var/spack/repos/builtin/packages/fplo/qt-make.patch
Normal file
|
|
@ -0,0 +1,34 @@
|
||||||
|
diff -ru a/FPLO22.00-62/XFBP_rel/XFBP/makefile b/FPLO22.00-62/XFBP_rel/XFBP/makefile
|
||||||
|
--- a/FPLO22.00-62/XFBP_rel/XFBP/makefile 2022-08-29 18:10:09.672721299 -0500
|
||||||
|
+++ b/FPLO22.00-62/XFBP_rel/XFBP/makefile 2022-08-29 18:10:39.779667413 -0500
|
||||||
|
@@ -1,7 +1,7 @@
|
||||||
|
MAKE=make
|
||||||
|
QMAKE4=qmake
|
||||||
|
QMAKE4=qmake-qt4
|
||||||
|
-QMAKE5=qmake -qt=5
|
||||||
|
+QMAKE5=qmake
|
||||||
|
QTVERSION=5
|
||||||
|
#QMAKE=/usr/local/qt4.5/bin/qmake
|
||||||
|
#QMAKE=/opt/trolltech/QT-4.6.2/bin/qmake
|
||||||
|
@@ -15,8 +15,8 @@
|
||||||
|
# The config program could be named python-config
|
||||||
|
# or python2.7-config or python3-config or similar.
|
||||||
|
# You might need to install python-dev or python3-dev or somthing like this.
|
||||||
|
-PYTHON=python3
|
||||||
|
-PYCONFIG=python3-config
|
||||||
|
+PYTHON=python
|
||||||
|
+PYCONFIG=python-config
|
||||||
|
|
||||||
|
PROJECT1=XFBP
|
||||||
|
PROJECT1PYTHON=XFBPWITHPYTHON
|
||||||
|
diff -ru a/FPLO22.00-62/XFPLO_rel/XFPLO/makefile b/FPLO22.00-62/XFPLO_rel/XFPLO/makefile
|
||||||
|
--- a/FPLO22.00-62/XFPLO_rel/XFPLO/makefile 2022-08-29 18:10:09.654721332 -0500
|
||||||
|
+++ b/FPLO22.00-62/XFPLO_rel/XFPLO/makefile 2022-08-29 18:10:58.263635879 -0500
|
||||||
|
@@ -1,6 +1,6 @@
|
||||||
|
MAKE=make
|
||||||
|
QMAKE4=qmake-qt4
|
||||||
|
-QMAKE5=qmake -qt=5
|
||||||
|
+QMAKE5=qmake
|
||||||
|
#QMAKE4=/usr/local/qt4.5/bin/qmake
|
||||||
|
#QMAKE4=/opt/trolltech/QT-4.6.2/bin/qmake
|
||||||
|
PROJECT1=XFPLO
|
||||||
Loading…
Reference in a new issue