Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable

bin/python

@@ -0,0 +1,4 @@
+#!/bin/bash
+
+exec python3 $@
+

bin/qp_plugins

@@ -127,6 +127,7 @@ def main(arguments):
             l_repository = list(d_tmp.keys())
             if l_repository == []:
                l_result = []
+               l_plugins = []
             else:
                 m_instance = ModuleHandler(l_repository)
                 l_plugins = [module for module in m_instance.l_module]

bin/qpsh

@@ -1,6 +1,7 @@
 #!/bin/bash
 
-export QP_ROOT=$(dirname "$(readlink -f "$0")")/..
+REALPATH=$( cd "$(dirname "$0")" ; pwd -P )
+export QP_ROOT=${REALPATH}/..
 
 bash --init-file <(cat << EOF
     [[ -f /etc/bashrc ]] && source /etc/bashrc 

bin/zcat

@@ -0,0 +1,23 @@
+#!/bin/bash
+
+# On Darwin: try gzcat if available, otherwise use Python
+
+if [[ $(uname -s) = Darwin ]] ; then
+   which gzcat &> /dev/null
+   if [[ $? -eq 0 ]] ; then 
+      exec gzcat $@
+   else
+
+      exec python3 << EOF
+import sys
+import gzip
+with gzip.open("$1", "rt") as f:
+    print(f.read())
+EOF
+   fi
+else
+   SCRIPTPATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )"
+   command=$(which -a zcat | grep -v "$SCRIPTPATH/" | head -1)
+   exec $command $@
+fi
+

config/gfortran.cfg

@@ -10,7 +10,7 @@
 #
 #
 [COMMON]
-FC           : gfortran -g -ffree-line-length-none -I . -fPIC -march=native
+FC           : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
 LAPACK_LIB   : -lblas -llapack
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED

config/gfortran_armpl.cfg

@@ -13,7 +13,7 @@
 #
 #
 [COMMON]
-FC           : gfortran -g -ffree-line-length-none -I . -fPIC -march=native
+FC           : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
 LAPACK_LIB   : -larmpl_lp64_mp
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED

config/gfortran_avx.cfg

@@ -10,7 +10,7 @@
 #
 #
 [COMMON]
-FC           : gfortran -ffree-line-length-none -I . -mavx -g -fPIC
+FC           : gfortran -ffree-line-length-none -I . -mavx -g -fPIC -std=legacy
 LAPACK_LIB   : -llapack -lblas
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED

config/gfortran_debug.cfg

@@ -10,7 +10,7 @@
 #
 #
 [COMMON]
-FC           : gfortran -g -ffree-line-length-none -I . -fPIC
+FC           : gfortran -g -ffree-line-length-none -I . -fPIC -std=legacy
 LAPACK_LIB   : -lblas -llapack
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED

config/gfortran_macos.cfg

@@ -0,0 +1,62 @@
+# Common flags
+##############
+#
+# -ffree-line-length-none : Needed for IRPF90 which produces long lines
+# -lblas -llapack         : Link with libblas and liblapack libraries provided by the system
+# -I .                    : Include the curent directory (Mandatory)
+#
+# --ninja                 : Allow the utilisation of ninja. (Mandatory)
+# --align=32              : Align all provided arrays on a 32-byte boundary
+#
+#
+[COMMON]
+FC           : gfortran -ffree-line-length-none -I . -g -fPIC -std=legacy
+LAPACK_LIB   : -llapack -lblas
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED -DMACOS
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+#
+[OPTION]
+MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 0          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -Ofast                  : Disregard strict standards compliance. Enables all -O3 optimizations.
+#                           It also enables optimizations that are not valid
+#                           for all standard-compliant programs.  It turns on
+#                           -ffast-math and the Fortran-specific
+#                           -fno-protect-parens and -fstack-arrays.
+[OPT]
+FCFLAGS : -Ofast -march=native
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC      : -p -g
+FCFLAGS : -Ofast
+
+# Debugging flags
+#################
+#
+# -fcheck=all  : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+#
+[DEBUG]
+FCFLAGS : -fcheck=all -g
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -fopenmp
+IRPF90_FLAGS : --openmp
+

config/gfortran_mpi.cfg

@@ -10,7 +10,7 @@
 #
 #
 [COMMON]
-FC           : mpif90 -ffree-line-length-none -I . -g -fPIC
+FC           : mpif90 -ffree-line-length-none -I . -g -fPIC -std=legacy
 LAPACK_LIB   :  -lblas -llapack
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 -DMPI -DSET_NESTED

config/gfortran_openblas.cfg

@@ -10,7 +10,7 @@
 #
 #
 [COMMON]
-FC           : gfortran -g -ffree-line-length-none -I . -fPIC -march=native
+FC           : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
 LAPACK_LIB   : -lopenblas
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED

configure

@@ -19,7 +19,11 @@ git submodule init
 git submodule update
 
 # Update ARM or x86 dependencies
-ARCHITECTURE=$(uname -m)
+SYSTEM=$(uname -s)
+if [[ $SYSTEM = "Linux" ]] ; then
+  SYSTEM=""
+fi
+ARCHITECTURE=$(uname -m)$SYSTEM
 cd ${QP_ROOT}/external/qp2-dependencies
 git checkout master
 git pull
@@ -191,7 +195,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
 fi
 
 if [[ ${PACKAGES} = all ]] ; then
-        PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio qmckl"
+        PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio"
 fi
 
 
@@ -275,6 +279,7 @@ EOF
               cd "\${QP_ROOT}"/external
               tar --gunzip --extract --file qp2-dependencies/zeromq-4.2.5.tar.gz
               cd zeromq-*
+              [[ "${SYSTEM}" = "Darwin" ]] && ./autogen.sh
               ./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no
               make -j 8
               make install
@@ -397,11 +402,11 @@ if [[ ${TREXIO} = $(not_found) ]] ; then
         fail
 fi
 
-QMCKL=$(find_lib -lqmckl)
+#QMCKL=$(find_lib -lqmckl)
-if [[ ${QMCKL} = $(not_found) ]] ; then
+#if [[ ${QMCKL} = $(not_found) ]] ; then
-        error "QMCkl (qmckl | qmckl-intel) is not installed."
+#        error "QMCkl (qmckl | qmckl-intel) is not installed."
-        fail
+#        fail
-fi
+#fi
 
 F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread)
 if [[ ${F77ZMQ} = $(not_found) ]] ; then

etc/paths.rc

@@ -32,7 +32,7 @@ export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PY
 
 export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)
 
-export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib)
+export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
 
 export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
 

plugins/.gitignore

@@ -1,2 +1 @@
-*