Merge pull request #177 from scemama/master

Finalized MR-CCSD

Author: TApplencourt

.travis.yml

@@ -9,12 +9,12 @@ sudo: false
 addons:
   apt:
     packages:
-    - zlib1g-dev
-    - libgmp3-dev
     - gfortran
     - gcc
     - liblapack-dev
     - graphviz
+#    - zlib1g-dev
+#    - libgmp3-dev
 
 cache:
   directories:
@@ -29,4 +29,4 @@ script:
   - source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD_ZMQ mrcepa0 All_singles
   - source ./quantum_package.rc ; ninja
   - source ./quantum_package.rc ; cd ocaml ; make ; cd -
-  - source ./quantum_package.rc ; cd tests ; ./run_tests.sh #-v
+  - source ./quantum_package.rc ; cd tests ; ./run_tests.sh -v

configure

@@ -71,8 +71,8 @@ d_dependency = {
     "emsl": ["python"],
     "gcc": [],
     "g++": [],
-    "zeromq" : [ "g++" ],
-    "f77zmq" : [ "zeromq", "python" ],
+    "zeromq" : [ "g++", "make" ],
+    "f77zmq" : [ "zeromq", "python", "make" ],
     "python": [],
     "ninja": ["g++", "python"],
     "make": [],
@@ -150,7 +150,6 @@ f77zmq = Info(
     url='{head}/zeromq/f77_zmq/{tail}'.format(**path_github),
     description=' F77-ZeroMQ',
     default_path=join(QP_ROOT_LIB, "libf77zmq.a") )
-#                join(QP_ROOT, "src", "ZMQ", "f77zmq.h") )
 
 p_graphviz = Info(
     url='https://github.com/xflr6/graphviz/archive/master.tar.gz',
@@ -166,7 +165,7 @@ d_info = dict()
 
 for m in ["ocaml", "m4", "curl", "zlib", "patch", "irpf90", "docopt",
           "resultsFile", "ninja", "emsl", "ezfio", "p_graphviz",
-          "zeromq", "f77zmq","bats" ]:
+          "zeromq", "f77zmq","bats"]: 
     exec ("d_info['{0}']={0}".format(m))
 
 
@@ -494,7 +493,9 @@ def create_ninja_and_rc(l_installed):
         'export PYTHONPATH="${QP_EZFIO}/Python":"${QP_PYTHON}":"${PYTHONPATH}"',
         'export PATH="${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml:"${PATH}"',
         'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"',
-        'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', "",
+        'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"',
+        'export C_INCLUDE_PATH="${C_INCLUDE_PATH}":"${QP_ROOT}"/include',
+        '',
         'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh', "",
         'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true',
         '',

include/.empty

@@ -4,7 +4,11 @@
 BUILD=_build/${TARGET}
 rm -rf -- ${BUILD}
 mkdir ${BUILD} || exit 1
-tar -zxf Downloads/${TARGET}.tar.gz --strip-components=1 --directory=${BUILD} || exit 1
+if [[ -f Downloads/${TARGET}.tar.gz ]] ; then
+  tar -zxf Downloads/${TARGET}.tar.gz --strip-components=1 --directory=${BUILD} || exit 1
+elif  [[ -f Downloads/${TARGET}.tar.bz2 ]] ; then
+  tar -jxf Downloads/${TARGET}.tar.bz2 --strip-components=1 --directory=${BUILD} || exit 1
+fi
 _install || exit 1
 rm -rf -- ${BUILD} _build/${TARGET}.log
 exit 0

install/scripts/build.sh

@@ -10,10 +10,4 @@ function _install()
   mv curl.ermine ${QP_ROOT}/bin/curl || return 1
 }
 
-BUILD=_build/${TARGET}
-rm -rf -- ${BUILD}
-mkdir ${BUILD} || exit 1
-tar -xvjf Downloads/${TARGET}.tar.bz2 --strip-components=1 --directory=${BUILD} || exit 1
-_install || exit 1
-rm -rf -- ${BUILD} _build/${TARGET}.log
-exit 0
+source scripts/build.sh

install/scripts/install_curl.sh

@@ -7,10 +7,9 @@ function _install()
   cd ..
   QP_ROOT=$PWD
   cd -
-  export C_INCLUDE_PATH="${C_INCLUDE_PATH}":"${QP_ROOT}"/lib
   set -e
   set -u
-  export ZMQ_H="${QP_ROOT}"/lib/zmq.h
+  export ZMQ_H="${QP_ROOT}"/include/zmq.h
   cd "${BUILD}"
   make -j 8                        || exit 1
   mv libf77zmq.a "${QP_ROOT}"/lib  || exit 1

install/scripts/install_f77zmq.sh

@@ -0,0 +1,17 @@
+#!/bin/bash -x
+
+TARGET=gmp
+
+function _install()
+{
+  rm -rf -- ${TARGET}
+  mkdir ${TARGET} || exit 1
+  cd ..
+  QP_ROOT=$PWD
+  cd -
+  cd ${BUILD}
+  ./configure --prefix=$QP_ROOT && make -j 8 || exit 1
+  make install || exit 1
+}
+
+source scripts/build.sh

install/scripts/install_gmp.sh

@@ -8,8 +8,7 @@ function _install()
   QP_ROOT=$PWD
   cd -
   cd ${BUILD}
-  ./configure && make || exit 1 
-  ln -sf ${PWD}/src/m4 ${QP_ROOT}/bin || exit 1 
+  ./configure --prefix=$QP_ROOT && make || exit 1 
 }
 
 source scripts/build.sh

install/scripts/install_m4.sh

@@ -5,11 +5,11 @@ QP_ROOT=$PWD
 cd -
 
 # Normal installation
-PACKAGES="core cryptokit zarith ocamlfind sexplib ZMQ"
+PACKAGES="core cryptokit.1.10 ocamlfind sexplib ZMQ"
 #ppx_sexp_conv
 
 # Needed for ZeroMQ
-export C_INCLUDE_PATH="${QP_ROOT}"/lib:"${C_INCLUDE_PATH}"
+export C_INCLUDE_PATH="${QP_ROOT}"/include:"${C_INCLUDE_PATH}"
 export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"
 export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"
 

install/scripts/install_ocaml.sh

@@ -9,11 +9,11 @@ function _install()
   QP_ROOT=$PWD
   cd -
   cd ${BUILD}
-  ./configure --prefix=${QP_ROOT}/install/${TARGET} && make || exit 1
+  ./configure --prefix=${QP_ROOT} && make || exit 1
   make install || exit 1
   cd -
   cp ${TARGET}/bin/${TARGET} ${QP_ROOT}/bin || exit 1
   rm -R -- ${TARGET} || exit 1
 }
 
-source scripts/build.sh
+source scripts/build.sh