Modernized for zmq 4.2.5 and python2

build.ninja

@@ -4,7 +4,7 @@ rule compile_ezfio
   pool = console
 
 rule build_properties_config
-  command = bash -c "source qmcchemrc ; exec python ./scripts/create_properties_ezfio.py"
+  command = bash -c "source qmcchemrc ; exec python2 ./scripts/create_properties_ezfio.py"
   pool = console
 
 rule compile_irpf90

install/build.ninja

@@ -4,11 +4,11 @@
 ######
 
 URL_OPAM  ="https://raw.github.com/ocaml/opam/master/shell/opam_installer.sh"
-URL_IRPF90="https://github.com/scemama/irpf90/archive/v1.6.7.tar.gz"
+URL_IRPF90="https://github.com/scemama/irpf90/archive/v1.7.2.tar.gz"
-URL_EZFIO ="https://github.com/scemama/EZFIO/archive/v1.3.1.tar.gz"
+URL_EZFIO ="https://gitlab.com/scemama/EZFIO/-/archive/v1.3.3/EZFIO-v1.3.3.tar.gz"
 
-URL_ZMQ   ="http://download.zeromq.org/zeromq-4.1.4.tar.gz"
+URL_ZMQ   ="https://github.com/zeromq/libzmq/archive/v4.2.5.tar.gz"
-URL_F77ZMQ="https://github.com/scemama/f77_zmq/archive/4.1.4.tar.gz"
+URL_F77ZMQ="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
 
 # Rules
 #######
@@ -49,7 +49,7 @@ build _build/irpf90.ok ../bin/irpman ../bin/irpf90: install | Downloads/irpf90.t
   target = irpf90
   descr = IRPF90
 
-build _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.4 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h: install | Downloads/zmq.tar.gz 
+build _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h: install | Downloads/zmq.tar.gz 
   target = zmq
   descr = ZeroMQ
 
@@ -57,7 +57,7 @@ build _build/ezfio.ok: install | Downloads/ezfio.tar.gz  _build/irpf90.ok ../bin
   target = ezfio
   descr = EZFIO
 
-build _build/f77_zmq.ok ../src/ZMQ/f77_zmq.h ../lib/libf77zmq.a ../lib/libf77zmq.so: install | Downloads/f77_zmq.tar.gz  _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.4 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h
+build _build/f77_zmq.ok ../src/ZMQ/f77_zmq.h ../lib/libf77zmq.a ../lib/libf77zmq.so: install | Downloads/f77_zmq.tar.gz  _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h
   target = f77_zmq
   descr = Fortran ZeroMQ interface
 
@@ -69,7 +69,7 @@ build _build/ocaml.ok ../bin/opam: install | Downloads/opam_installer.sh  _build
   target = ocaml
   descr = OCaml compiler 
 
-build _build/ocaml_zmq.ok: install | ../bin/opam ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h _build/ocaml.ok _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.4 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h
+build _build/ocaml_zmq.ok: install | ../bin/opam ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h _build/ocaml.ok _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h
   target = ocaml_zmq
   descr = OCaml ZeroMQ interface
 

install/scripts/install_f77_zmq.sh

@@ -5,17 +5,17 @@ function _install()
 {
   cd .. ; QMCCHEM_PATH="$PWD" ; cd -
   set +u
-  export C_INCLUDE_PATH="${C_INCLUDE_PATH}":../../../lib
+  export C_INCLUDE_PATH="${C_INCLUDE_PATH}":../../../include
   set -e
   set -u
   cd "${BUILD}"
-  export ZMQ_H="${QMCCHEM_PATH}"/lib/zmq.h
+  export ZMQ_H="${QMCCHEM_PATH}"/include/zmq.h
   cp "${ZMQ_H}" .
   make -j 8
   cd - 
   rm -f -- "${QMCCHEM_PATH}"/src/ZMQ/f77_zmq.h "${QMCCHEM_PATH}"/lib/libf77zmq.a "${QMCCHEM_PATH}"/lib/libf77zmq.so
   cp "${BUILD}"/libf77zmq.{a,so} ../lib/ 
-  cp "${BUILD}"/f77_zmq.h ../src/ZMQ/ 
+  cp "${BUILD}"/f77_zmq_free.h ../src/ZMQ/f77_zmq.h
   return 0
 }
 

install/scripts/install_zmq.sh

@@ -10,14 +10,16 @@ function _install()
   set -e
   set -u
   cd "${BUILD}"
-  ./configure --without-libsodium
+  ./autogen.sh
+  ./configure --without-libsodium --prefix=${QMCCHEM_PATH} --disable-libunwind
   make -j 8
+  make install
   cd - 
   rm -f -- "${QMCCHEM_PATH}"/lib/libzmq.{a,so,so.$LIBVERSION} 
- cp "${BUILD}"/.libs/libzmq.a "${QMCCHEM_PATH}"/lib/ 
+# cp "${BUILD}"/.libs/libzmq.a "${QMCCHEM_PATH}"/lib/ 
- cp "${BUILD}"/.libs/libzmq.so "${QMCCHEM_PATH}"/lib/libzmq.so.$LIBVERSION	
+# cp "${BUILD}"/.libs/libzmq.so "${QMCCHEM_PATH}"/lib/libzmq.so.$LIBVERSION	
-#  cp "${BUILD}"/src/.libs/libzmq.a "${QMCCHEM_PATH}"/lib/ 
+  cp "${BUILD}"/src/.libs/libzmq.a "${QMCCHEM_PATH}"/lib/ 
-#  cp "${BUILD}"/src/.libs/libzmq.so "${QMCCHEM_PATH}"/lib/libzmq.so.$LIBVERSION
+  cp "${BUILD}"/src/.libs/libzmq.so "${QMCCHEM_PATH}"/lib/libzmq.so.$LIBVERSION
   cp "${BUILD}"/include/{zmq,zmq_utils}.h "${QMCCHEM_PATH}"/lib/
   cd "${QMCCHEM_PATH}"/lib
   ln libzmq.so.$LIBVERSION libzmq.so || cp libzmq.so.$LIBVERSION libzmq.so

ocaml/compile.sh

@@ -25,7 +25,7 @@ if [[ ${MD5} != ${REF} ]]
 then
   echo ${MD5} > ${LSMD5_FILE}
   echo Finding dependencies in OCaml files
-  python ./ninja_ocaml.py
+  python2 ./ninja_ocaml.py
 fi
 
 ninja ${@}

ocaml/ninja_ocaml.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python
+#!/usr/bin/env python2
 #
 #  Copyright 2015 Anthony Scemama
 #
@@ -218,7 +218,7 @@ GENERATED_NINJA=generated.ninja
 # Name of the auto-generated ninja file
 
 rule create_generated
-  command = python ./ninja_ocaml.py
+  command = python2 ./ninja_ocaml.py
   description = Finding dependencies between modules
 
 rule run_ninja

scripts/compile_irpf90.sh

@@ -33,7 +33,7 @@ then
   IRPF90_FLAGS="${IRPF90_FLAGS} --ninja"
 
   # Check IRPF90 version
-  if [[ $( ${IRPF90} -v | python -c "import sys ; print float(sys.stdin.read().rsplit('.',1)[0]) >= 1.6") == False ]]
+  if [[ $( ${IRPF90} -v | python2 -c "import sys ; print float(sys.stdin.read().rsplit('.',1)[0]) >= 1.6") == False ]]
   then
     echo "IRPF90 version >= 1.6 required"
     exit -1

scripts/compile_ocaml_dep.sh

@@ -25,7 +25,7 @@ if [[ ${MD5} != ${REF} ]]
 then
   echo ${MD5} > ${LSMD5_FILE}
   echo Finding dependencies in OCaml files
-  python ./ninja_ocaml.py || exit -1
+  python2 ./ninja_ocaml.py || exit -1
 fi
 
 

scripts/create_properties_ezfio.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python
+#!/usr/bin/env python2
 #
 # Creates the properties.config file in the EZFIO directory. This is
 # done by reading all the properties written in the src/PROPERTIES

scripts/create_properties_python.py

@@ -1,4 +1,4 @@
-#!/usr/bin/python
+#!/usr/bin/env python2
 
 import string
 import os

src/PROPERTIES/properties.irp.f

@@ -1,4 +1,4 @@
-BEGIN_SHELL [ /usr/bin/env python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 import os
 from properties import properties
 root = os.environ['QMCCHEM_PATH']
@@ -59,7 +59,7 @@ END_SHELL
 ! DIMENSIONS
 !==========================================================================!
 
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/python2 ]
 from properties import *
 make_dims()
 END_SHELL

src/SAMPLING/block.irp.f

@@ -1,6 +1,6 @@
 ! Providers of *_block_walk
 !==============================
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 
 t = """

src/SAMPLING/dmc_step.irp.f

@@ -1,6 +1,6 @@
 ! Providers of *_dmc_block_walk
 !==============================
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 
 t = """
@@ -67,7 +67,7 @@ END_SHELL
 
  integer :: k, i_walk, i_step
 
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 t = """
  if (calc_$X) then
@@ -150,7 +150,7 @@ END_SHELL
    psi_value_save(i_walk) = psi_value
    E_loc_save(i_walk) = E_loc
 
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 t = """
      if (calc_$X) then
@@ -265,7 +265,7 @@ END_SHELL
  factor = 1.d0/block_weight
  SOFT_TOUCH block_weight
 
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 t = """
  if (calc_$X) then

src/SAMPLING/fkmc_step.irp.f

@@ -1,6 +1,6 @@
 ! Providers of *_fkmc_block_walk
 !==============================
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 
 t = """
@@ -77,7 +77,7 @@ END_SHELL
 
  integer :: k, i_walk, i_step
 
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 t = """
  if (calc_$X) then
@@ -173,7 +173,7 @@ END_SHELL
      psi_value_save(i_walk) = psi_value
      E_loc_save(i_walk) = E_loc
 
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 t = """
      if (calc_$X) then
@@ -339,7 +339,7 @@ END_SHELL
  factor = 1.d0/block_weight
  SOFT_TOUCH block_weight
 
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 t = """
  if (calc_$X) then

src/SAMPLING/pdmc_step.irp.f

@@ -1,6 +1,6 @@
 ! Providers of *_pdmc_block_walk
 !==============================
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 
 t = """
@@ -70,7 +70,7 @@ END_SHELL
 
  integer :: k, i_walk, i_step
 
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 t = """
  if (calc_$X) then
@@ -197,7 +197,7 @@ END_SHELL
 !      E_loc_zv(i+pdmc_n_diag+1) = pdmc_pop_weight_mult(i-1) * pdmc_weight(i_walk) * dmc_zv_weight
 !    enddo
 
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 t = """
      if (calc_$X) then
@@ -299,7 +299,7 @@ END_SHELL
  factor = 1.d0/block_weight
  SOFT_TOUCH block_weight
 
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 t = """
  if (calc_$X) then

src/SAMPLING/srmc_step.irp.f

@@ -1,6 +1,6 @@
 ! Providers of *_srmc_block_walk
 !==============================
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 
 t = """
@@ -72,7 +72,7 @@ END_SHELL
 
  integer :: k, i_walk, i_step
 
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 t = """
  if (calc_$X) then
@@ -210,7 +210,7 @@ END_SHELL
      endif
 
 
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 t = """
      if (calc_$X) then
@@ -338,7 +338,7 @@ END_SHELL
  factor = 1.d0/block_weight
  SOFT_TOUCH block_weight
 
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 t = """
  if (calc_$X) then

src/SAMPLING/vmc_step.irp.f

@@ -1,6 +1,6 @@
 ! Providers of *_vmc_block_walk
 !==============================
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 
 t = """
@@ -39,7 +39,7 @@ END_SHELL
 
  PROVIDE time_step
 
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 t = """
   if (calc_$X) then
@@ -93,7 +93,7 @@ END_SHELL
      block_weight += 1.d0
    
 
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 t = """
      if (calc_$X) then
@@ -153,7 +153,7 @@ END_SHELL
  double precision               :: factor
  factor = 1.d0/block_weight
  SOFT_TOUCH block_weight
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 t = """
  if (calc_$X) then

src/ZMQ/qmc.irp.f

@@ -101,7 +101,7 @@ subroutine run_qmc(cpu0)
     call zmq_send_real(msg,elec_coord_full,size(elec_coord_full))
   endif
 
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 
 derivlist = []

src/ezfio_interface.irp.f

@@ -1,4 +1,4 @@
-BEGIN_SHELL [ /usr/bin/python ]
+BEGIN_SHELL [ /usr/bin/python2 ]
 
 data = [ \
 ("electrons_elec_coord_pool_size"  , "integer"       , "" ),

src/properties.py

@@ -1,4 +1,4 @@
-#!/usr/bin/python
+#!/usr/bin/python2
 
 import string
 import os