mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-26 19:40:57 +02:00
Updated quantum_package.rc
This commit is contained in:
parent
a37c1e3b68
commit
8199ec2b5c
1
.gitignore
vendored
1
.gitignore
vendored
@ -1,4 +1,3 @@
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quantum_package.rc
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config/ifort.cfg
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quantum_package_static.tar.gz
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build.ninja
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@ -35,7 +35,7 @@ OPENMP : 1 ; Append OpenMP flags
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# -ffast-math and the Fortran-specific
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# -fno-protect-parens and -fstack-arrays.
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[OPT]
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FCFLAGS : -Ofast
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FCFLAGS : -Ofast -msse4.2
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# Profiling flags
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#################
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@ -35,7 +35,7 @@ OPENMP : 1 ; Append OpenMP flags
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# -ffast-math and the Fortran-specific
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# -fno-protect-parens and -fstack-arrays.
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[OPT]
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FCFLAGS : -Ofast
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FCFLAGS : -Ofast -mavx
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# Profiling flags
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#################
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@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
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#
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[OPT]
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FC : -traceback
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FCFLAGS : -xAVX -O2 -ip -ftz -g
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
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# Profiling flags
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#################
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63
config/ifort_avx.cfg
Normal file
63
config/ifort_avx.cfg
Normal file
@ -0,0 +1,63 @@
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# Common flags
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##############
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#
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# -mkl=[parallel|sequential] : Use the MKL library
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# --ninja : Allow the utilisation of ninja. It is mandatory !
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# --align=32 : Align all provided arrays on a 32-byte boundary
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#
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[COMMON]
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FC : ifort
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LAPACK_LIB : -mkl=parallel
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32
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# Global options
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################
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#
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# 1 : Activate
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# 0 : Deactivate
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#
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[OPTION]
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 0 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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# Optimization flags
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####################
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#
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# -xHost : Compile a binary optimized for the current architecture
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# -O2 : O3 not better than O2.
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# -ip : Inter-procedural optimizations
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# -ftz : Flushes denormal results to zero
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#
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[OPT]
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FC : -traceback
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FCFLAGS : -xAVX -O2 -ip -ftz -g
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# Profiling flags
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#################
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#
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[PROFILE]
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FC : -p -g
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz
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# Debugging flags
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#################
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#
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# -traceback : Activate backtrace on runtime
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# -fpe0 : All floating point exaceptions
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# -C : Checks uninitialized variables, array subscripts, etc...
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# -g : Extra debugging information
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# -xSSE2 : Valgrind needs a very simple x86 executable
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#
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[DEBUG]
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FC : -g -traceback
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FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
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# OpenMP flags
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#################
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#
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[OPENMP]
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FC : -qopenmp
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IRPF90_FLAGS : --openmp
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64
config/ifort_avx_mpi.cfg
Normal file
64
config/ifort_avx_mpi.cfg
Normal file
@ -0,0 +1,64 @@
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# Common flags
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##############
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#
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# -mkl=[parallel|sequential] : Use the MKL library
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# --ninja : Allow the utilisation of ninja. It is mandatory !
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# --align=32 : Align all provided arrays on a 32-byte boundary
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#
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[COMMON]
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FC : mpiifort
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LAPACK_LIB : -mkl=parallel
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DMPI
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# Global options
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################
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#
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# 1 : Activate
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# 0 : Deactivate
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#
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[OPTION]
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 0 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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# Optimization flags
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####################
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#
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# -xHost : Compile a binary optimized for the current architecture
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# -O2 : O3 not better than O2.
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# -ip : Inter-procedural optimizations
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# -ftz : Flushes denormal results to zero
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#
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[OPT]
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FCFLAGS : -xAVX -O2 -ip -ftz -g -traceback
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# Profiling flags
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#################
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#
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[PROFILE]
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FC : -p -g
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz
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# Debugging flags
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#################
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#
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# -traceback : Activate backtrace on runtime
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# -fpe0 : All floating point exaceptions
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# -C : Checks uninitialized variables, array subscripts, etc...
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# -g : Extra debugging information
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# -xSSE2 : Valgrind needs a very simple x86 executable
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#
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[DEBUG]
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FC : -g -traceback
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FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
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# OpenMP flags
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#################
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#
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[OPENMP]
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FC : -qopenmp
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IRPF90_FLAGS : --openmp
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@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
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#
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[OPT]
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FC : -traceback
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FCFLAGS : -xAVX -O2 -ip -ftz -g
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
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# Profiling flags
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@ -33,7 +33,6 @@ OPENMP : 1 ; Append OpenMP flags
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[OPT]
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback
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# !xAVX
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# Profiling flags
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#################
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#
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24
configure
vendored
24
configure
vendored
@ -3,6 +3,10 @@
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# Quantum Package configuration script
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#
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export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
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echo "QP_ROOT="$QP_ROOT
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help()
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{
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cat <<EOF
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@ -17,14 +21,16 @@ Options:
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-c <file>, --config <file> define a configuration file, in
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"${QP_ROOT}/config/".
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-h, --help print the help message
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-i <package>, --install <package> install <package>. Use at your own risk.
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-i <package>, --install <package> install <package>. Use at your own
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risk: no support will be provided
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for the installation of dependencies.
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Example:
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./configure -c config/gfortran.cfg
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Note:
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- Using different configuration files for installing dependencies and
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compiling QP can improve the user experience.
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- Users are encouraged to create their own configuration files instead of
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modifying the existing ones.
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EOF
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exit
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@ -54,20 +60,12 @@ done
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# Trim leading and trailing spaces
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PACKAGES=$(echo $PACKAGES | xargs)
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sed "s!^export QP_ROOT=.*\$!export QP_ROOT=\"$PWD\"!" \
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quantum_package.rc.default > quantum_package.rc
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echo "quantum_package.rc created."
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echo "export QP_ROOT=\"$QP_ROOT\"" > ${QP_ROOT}/etc/00.qp_root
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source quantum_package.rc
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function fail() {
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echo "Please refer to INSTALL.rst to install the missing dependencies."
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exit 1
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@ -151,7 +149,7 @@ for PACKAGE in ${PACKAGES} ; do
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elif [[ ${PACKAGE} = irpf90 ]] ; then
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download \
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"https://gitlab.com/scemama/irpf90/-/archive/v1.7.3/irpf90-v1.7.3.tar.gz" \
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"https://gitlab.com/scemama/irpf90/-/archive/v1.7.4/irpf90-v1.7.4.tar.gz" \
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"${QP_ROOT}"/external/irpf90.tar.gz
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(
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cd "${QP_ROOT}"/external
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1
etc/.gitignore
vendored
Normal file
1
etc/.gitignore
vendored
Normal file
@ -0,0 +1 @@
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00.qp_root
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1
etc/README.rst
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1
etc/README.rst
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This directory contains all the files to be sourced when the |QP| environment is loaded.
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15
etc/ezfio.rc
Normal file
15
etc/ezfio.rc
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if [[ -z $QP_EZFIO ]]
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then
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export QP_EZFIO=${QP_ROOT}/external/ezfio
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if [[ $SHELL == "/bin/bash" ]] ; then
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if [[ -f ${QP_EZFIO}/Bash/ezfio.sh ]]; then
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source ${QP_EZFIO}/Bash/ezfio.sh
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else
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echo "EZFIO is not installed."
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fi
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fi
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fi
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8
etc/irpf90.rc
Normal file
8
etc/irpf90.rc
Normal file
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export IRPF90=${QP_ROOT}/bin/irpf90
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# Load irpman shell completion
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(
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irpman=$(tail -1 "${QP_ROOT}/bin/irpman" | cut --delimiter " " --field=2)
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source $(dirname ${irpman})/../irpman-completions.bash
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)
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9
etc/libraries.rc
Normal file
9
etc/libraries.rc
Normal file
@ -0,0 +1,9 @@
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if [[ -z $QP_LIB ]]
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then
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:
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# Include here the optional external libraries to link with your binaries,
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# for example
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# export QP_LIB="$QP_LIB -lint"
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fi
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11
etc/network.rc
Normal file
11
etc/network.rc
Normal file
@ -0,0 +1,11 @@
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if [[ -z $QP_NIC ]]
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then
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:
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# Choose the correct network interface if the default one is incorrect
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# export QP_NIC=ib0
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# export QP_NIC=eth0
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fi
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8
etc/ninja.rc
Normal file
8
etc/ninja.rc
Normal file
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if [[ -z $NINJA ]]
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then
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export NINJA=${QP_ROOT}/bin/ninja
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fi
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10
etc/ocaml.rc
Normal file
10
etc/ocaml.rc
Normal file
@ -0,0 +1,10 @@
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if [[ -z $OPAMROOT ]]
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then
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# Comment these lines if you have a system-wide OCaml installation
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export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
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source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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fi
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41
etc/paths.rc
Normal file
41
etc/paths.rc
Normal file
@ -0,0 +1,41 @@
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if [[ -z $QP_PYTHON ]]
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then
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# Load dependencies
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for i in ezfio.rc irpf90.rc network.rc ninja.rc ocaml.rc
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do
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source $i
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done
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export QP_PYTHON=${QP_PYTHON}:${QP_EZFIO}/Python
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export QP_PYTHON=${QP_PYTHON}:${QP_ROOT}/scripts
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export QP_PYTHON=${QP_PYTHON}:${QP_ROOT}/scripts/ezfio_interface
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export QP_PYTHON=${QP_PYTHON}:${QP_ROOT}/scripts/utility
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export QP_PYTHON=${QP_PYTHON}:${QP_ROOT}/scripts/module
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export QP_PYTHON=${QP_PYTHON}:${QP_ROOT}/scripts/compilation
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export QP_PYTHON=${QP_PYTHON}:${QP_ROOT}/external/Python
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export QP_PYTHON=${QP_PYTHON}:${QP_ROOT}/external/Python/resultsFile
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function qp_prepend_export () {
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eval "value_1="\${$1}""
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if [[ -z $value_1 ]] ; then
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echo "${2}:"
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else
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echo "${2}:${value_1}"
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fi
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}
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export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PYTHON}")
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export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)
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export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
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export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
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export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)
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fi
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19
quantum_package.rc
Normal file
19
quantum_package.rc
Normal file
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#!/bin/bash
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# This script loads the Quantum Package environment. It should be invoked as
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# source quantum_package.rc
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WD=$PWD
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cd $QP_ROOT/etc
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for SCRIPT in *.rc
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do
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source $SCRIPT
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done
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cd $WD
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if [[ -z ${QP_ROOT} ]]
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then
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echo The QP_ROOT environment variable is not set. Run
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./configure -help
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fi
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@ -1,57 +0,0 @@
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# This line should contain the location of your quantum_package directory
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export QP_ROOT=
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# Include here the optional external libraries to link with your binaries
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# export QP_LIB=" -lint"
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#### BEGIN Don't modify
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export IRPF90=${QP_ROOT}/bin/irpf90
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export NINJA=${QP_ROOT}/bin/ninja
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export QP_EZFIO=${QP_ROOT}/external/ezfio
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export QP_PYTHON=${QP_ROOT}/scripts:${QP_ROOT}/scripts/ezfio_interface:${QP_ROOT}/scripts/utility:${QP_ROOT}/scripts/module:${QP_ROOT}/scripts/pseudo:${QP_ROOT}/scripts/compilation:${QP_EZFIO}/Python:${QP_ROOT}/external/Python:${QP_ROOT}/external/Python/resultsFile
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function qp_prepend_export () {
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eval "value_1="\${$1}""
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if [[ -z $value_1 ]] ; then
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echo "${2}:"
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else
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echo "${2}:${value_1}"
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fi
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}
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export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PYTHON}")
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export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)
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export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
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export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
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export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)
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function qp() {
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ezfio $@
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}
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# EZFIO completion
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if [[ $SHELL == "/bin/bash" ]] ; then
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if [[ -f ${QP_EZFIO}/Bash/ezfio.sh ]]; then
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source ${QP_EZFIO}/Bash/ezfio.sh
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else
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echo "EZFIO is not installed."
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fi
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fi
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#### END Don't modify
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# Choose the correct network interface if the default one is incorrect
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# export QP_NIC=ib0
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# export QP_NIC=eth0
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# Comment these lines if you have a system-wide OCaml installation
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export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
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source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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|
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